PubChemLite - 6-[[8a-[4,5-dihydroxy-3-[4-hydroxy-6-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxycarbonyl-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid (C70H110O37)

Structural Information

Molecular Formula

SMILES

CC1C(C(C(C(O1)OC(=O)C23CCC(CC2C4=CCC5C6(CCC(C(C6CCC5(C4(CC3O)C)C)(C)C=O)OC7C(C(C(C(O7)C(=O)O)O)OC8C(C(C(CO8)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)(C)C)OC1C(C(C(C(O1)C)OC1C(C(C(CO1)O)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)O)O

InChI

InChI=1S/C70H110O37/c1-24-36(77)43(84)53(105-61-54(104-59-46(87)41(82)39(80)30(19-71)98-59)48(89)50(25(2)97-61)101-57-44(85)37(78)28(74)21-94-57)62(96-24)107-64(93)70-16-15-65(3,4)17-27(70)26-9-10-33-66(5)13-12-35(67(6,23-73)32(66)11-14-68(33,7)69(26,8)18-34(70)76)100-63-55(106-60-47(88)42(83)40(81)31(20-72)99-60)51(49(90)52(103-63)56(91)92)102-58-45(86)38(79)29(75)22-95-58/h9,23-25,27-55,57-63,71-72,74-90H,10-22H2,1-8H3,(H,91,92)

InChIKey

CXYICQJQCAFDTE-UHFFFAOYSA-N

Compound name

6-[[8a-[4,5-dihydroxy-3-[4-hydroxy-6-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxycarbonyl-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic 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]+	1543.6799	385.2
[M+Na]+	1565.6618	390.3
[M-H]-	1541.6653	387.4
[M+NH4]+	1560.7064	387.4
[M+K]+	1581.6358	380.4
[M+H-H2O]+	1525.6699	390.3
[M+HCOO]-	1587.6708	385.9
[M+CH3COO]-	1601.6865	385.7
[M+Na-2H]-	1563.6473	414.2
[M]+	1542.6721	386.2
[M]-	1542.6731	386.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1543.6799

385.2

[M+Na]+

1565.6618

390.3

[M-H]-

1541.6653

387.4

[M+NH4]+

1560.7064

387.4

[M+K]+

1581.6358

380.4

[M+H-H2O]+

1525.6699

390.3

[M+HCOO]-

1587.6708

385.9

[M+CH3COO]-

1601.6865

385.7

[M+Na-2H]-

1563.6473

414.2

[M]+

1542.6721

386.2

[M]-

1542.6731

386.2

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