Triterpenoids (C29H44O5)

Structural Information

Molecular Formula

SMILES

C[C@@]12CC[C@]3(CCC(C[C@H]3C1=CC[C@H]4[C@]2(CC=C5[C@@]4(C[C@@H]([C@@H]([C@@]5(C)O)O)O)C)C)(C)C)C(=O)O

InChI

InChI=1S/C29H44O5/c1-24(2)11-13-29(23(32)33)14-12-26(4)17(18(29)15-24)7-8-20-25(3)16-19(30)22(31)28(6,34)21(25)9-10-27(20,26)5/h7,9,18-20,22,30-31,34H,8,10-16H2,1-6H3,(H,32,33)/t18-,19-,20+,22-,25+,26+,27+,28-,29-/m0/s1

InChIKey

WYJAKKNMIDWZKG-VJZIOILKSA-N

Compound name

(4aS,6aS,6aS,6bR,9S,10S,11S,12aR,14bS)-9,10,11-trihydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,10,11,12,13,14b-dodecahydropicene-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]+	473.326156	215.0
[M+Na]+	495.308098	221.4
[M-H]-	471.311604	214.3
[M+NH4]+	490.352703	235.7
[M+K]+	511.282038	216.0
[M+H-H2O]+	455.316140	207.2
[M+HCOO]-	517.317081	211.5
[M+CH3COO]-	531.332731	219.5
[M+Na-2H]-	493.293546	216.4
[M]+	472.31833142	209.2
[M]-	472.31942858	209.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.326156

215.0

[M+Na]+

495.308098

221.4

[M-H]-

471.311604

214.3

[M+NH4]+

490.352703

235.7

[M+K]+

511.282038

216.0

[M+H-H2O]+

455.316140

207.2

[M+HCOO]-

517.317081

211.5

[M+CH3COO]-

531.332731

219.5

[M+Na-2H]-

493.293546

216.4

[M]+

472.31833142

209.2

[M]-

472.31942858

209.2

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

Triterpenoids

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe