PubChemLite - 5-[[6-[3-[[6-[[5-[[6-[2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-4-(4-hydroxy-3-methoxyphenyl)-2-[(4-hydroxy-3-methoxyphenyl)methyl]butoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid (C76H106O39)

Structural Information

Molecular Formula

SMILES

CC(CC(=O)O)(CC(=O)OCC1C(C(C(C(O1)OCC(CC2=CC(=C(C=C2)O)OC)C(CC3=CC(=C(C=C3)O)OC)COC4C(C(C(C(O4)COC(=O)CC(C)(CC(=O)OCC5C(C(C(C(O5)OCC(CC6=CC(=C(C=C6)O)OC)C(CC7=CC(=C(C=C7)O)OC)COC8C(C(C(C(O8)CO)O)O)O)O)O)O)O)O)O)O)O)O)O)O

InChI

InChI=1S/C76H106O39/c1-75(99,23-55(82)83)24-56(84)105-32-52-60(88)64(92)68(96)72(113-52)110-30-41(17-37-9-13-45(80)49(21-37)103-5)42(18-38-10-14-46(81)50(22-38)104-6)31-111-74-70(98)66(94)62(90)54(115-74)34-107-58(86)26-76(2,100)25-57(85)106-33-53-61(89)65(93)69(97)73(114-53)109-29-40(16-36-8-12-44(79)48(20-36)102-4)39(15-35-7-11-43(78)47(19-35)101-3)28-108-71-67(95)63(91)59(87)51(27-77)112-71/h7-14,19-22,39-42,51-54,59-74,77-81,87-100H,15-18,23-34H2,1-6H3,(H,82,83)

InChIKey

DQIYBQNLWFVQIW-UHFFFAOYSA-N

Compound name

5-[[6-[3-[[6-[[5-[[6-[2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-4-(4-hydroxy-3-methoxyphenyl)-2-[(4-hydroxy-3-methoxyphenyl)methyl]butoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	1643.6384	380.8
[M+Na]+	1665.6203	384.0
[M-H]-	1641.6238	393.1
[M+NH4]+	1660.6649	384.2
[M+K]+	1681.5943	373.8
[M+H-H2O]+	1625.6284	372.3
[M+HCOO]-	1687.6293	382.6
[M+CH3COO]-	1701.6450	382.5
[M+Na-2H]-	1663.6058	414.9
[M]+	1642.6306	385.4
[M]-	1642.6316	385.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1643.6384

380.8

[M+Na]+

1665.6203

384.0

[M-H]-

1641.6238

393.1

[M+NH4]+

1660.6649

384.2

[M+K]+

1681.5943

373.8

[M+H-H2O]+

1625.6284

372.3

[M+HCOO]-

1687.6293

382.6

[M+CH3COO]-

1701.6450

382.5

[M+Na-2H]-

1663.6058

414.9

[M]+

1642.6306

385.4

[M]-

1642.6316

385.4

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe