PubChemLite - Triterpenoid (C30H48O7S)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)COS(=O)(=O)O)O

InChI

InChI=1S/C30H48O7S/c1-25(2)13-15-30(24(32)33)16-14-28(5)19(20(30)17-25)7-8-22-26(3)11-10-23(31)27(4,18-37-38(34,35)36)21(26)9-12-29(22,28)6/h7,20-23,31H,8-18H2,1-6H3,(H,32,33)(H,34,35,36)/t20-,21+,22+,23-,26-,27-,28+,29+,30-/m0/s1

InChIKey

XBZYWSMVVKYHQN-MYPRUECHSA-N

Compound name

(4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-9-(sulfooxymethyl)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-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]+	553.31938	216.8
[M+Na]+	575.30132	220.0
[M+NH4]+	570.34592	229.4
[M+K]+	591.27526	205.2
[M-H]-	551.30482	214.9
[M+Na-2H]-	573.28677	221.9
[M]+	552.31155	217.8
[M]-	552.31265	217.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

553.31938

216.8

[M+Na]+

575.30132

220.0

[M+NH4]+

570.34592

229.4

[M+K]+

591.27526

205.2

[M-H]-

551.30482

214.9

[M+Na-2H]-

573.28677

221.9

[M]+

552.31155

217.8

[M]-

552.31265

217.8

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

Triterpenoid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe