PubChemLite - Merosterolic acid a (C27H38O4)

Structural Information

Molecular Formula

SMILES

C[C@@]12CCCC([C@H]1CC[C@]3([C@H]2CC[C@@]4([C@@H]3CC5=C4C(=CC(=C5O)O)C(=O)O)C)C)(C)C

InChI

InChI=1S/C27H38O4/c1-24(2)9-6-10-25(3)18(24)7-11-26(4)19(25)8-12-27(5)20(26)14-15-21(27)16(23(30)31)13-17(28)22(15)29/h13,18-20,28-29H,6-12,14H2,1-5H3,(H,30,31)/t18-,19+,20-,25-,26+,27-/m1/s1

InChIKey

VSODJBVPHOOTEU-OBYLJCASSA-N

Compound name

(4aR,4bS,6aR,11aR,11bS,13aR)-9,10-dihydroxy-1,1,4a,6a,11b-pentamethyl-3,4,4b,5,6,11,11a,12,13,13a-decahydro-2H-indeno[2,1-a]phenanthrene-7-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]+	427.28428	205.8
[M+Na]+	449.26622	212.7
[M-H]-	425.26972	207.4
[M+NH4]+	444.31082	227.6
[M+K]+	465.24016	205.7
[M+H-H2O]+	409.27426	199.5
[M+HCOO]-	471.27520	208.1
[M+CH3COO]-	485.29085	212.4
[M+Na-2H]-	447.25167	204.7
[M]+	426.27645	201.1
[M]-	426.27755	201.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.28428

205.8

[M+Na]+

449.26622

212.7

[M-H]-

425.26972

207.4

[M+NH4]+

444.31082

227.6

[M+K]+

465.24016

205.7

[M+H-H2O]+

409.27426

199.5

[M+HCOO]-

471.27520

208.1

[M+CH3COO]-

485.29085

212.4

[M+Na-2H]-

447.25167

204.7

[M]+

426.27645

201.1

[M]-

426.27755

201.1

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

Merosterolic acid a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe