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]-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid (C65H102O33)

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)O)OC8C(C(C(C(O8)CO)O)O)O)C)(C)C)OC9C(C(C(C(O9)C)OC1C(C(C(CO1)O)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)O)O

InChI

InChI=1S/C65H102O33/c1-23-34(71)40(77)49(97-56-51(96-55-45(82)39(76)37(74)29(20-67)91-55)46(83)47(24(2)89-56)93-53-43(80)35(72)27(69)21-87-53)57(88-23)98-59(86)65-16-15-60(3,4)17-26(65)25-9-10-31-61(5)13-12-33(62(6,22-68)30(61)11-14-63(31,7)64(25,8)18-32(65)70)92-58-50(42(79)41(78)48(94-58)52(84)85)95-54-44(81)38(75)36(73)28(19-66)90-54/h9,22-24,26-51,53-58,66-67,69-83H,10-21H2,1-8H3,(H,84,85)

InChIKey

NJIPVRTTZILMPP-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]-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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]+	1411.6377	372.6
[M+Na]+	1433.6196	376.0
[M-H]-	1409.6231	372.9
[M+NH4]+	1428.6642	374.0
[M+K]+	1449.5936	366.7
[M+H-H2O]+	1393.6277	375.7
[M+HCOO]-	1455.6286	372.8
[M+CH3COO]-	1469.6443	373.1
[M+Na-2H]-	1431.6051	401.2
[M]+	1410.6299	373.7
[M]-	1410.6309	373.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1411.6377

372.6

[M+Na]+

1433.6196

376.0

[M-H]-

1409.6231

372.9

[M+NH4]+

1428.6642

374.0

[M+K]+

1449.5936

366.7

[M+H-H2O]+

1393.6277

375.7

[M+HCOO]-

1455.6286

372.8

[M+CH3COO]-

1469.6443

373.1

[M+Na-2H]-

1431.6051

401.2

[M]+

1410.6299

373.7

[M]-

1410.6309

373.7

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