PubChemLite - Merosterolic acid b (C27H38O4)

Structural Information

Molecular Formula

SMILES

C[C@@]12CCCC([C@H]1CC[C@]3([C@H]2CCC(=C)[C@@H]3CC4=C(C(=CC(=C4)C(=O)O)O)O)C)(C)C

InChI

InChI=1S/C27H38O4/c1-16-7-8-22-26(4,12-9-21-25(2,3)10-6-11-27(21,22)5)19(16)14-17-13-18(24(30)31)15-20(28)23(17)29/h13,15,19,21-22,28-29H,1,6-12,14H2,2-5H3,(H,30,31)/t19-,21+,22+,26+,27+/m0/s1

InChIKey

ANTLVDCACHPFMI-FHUWYTBFSA-N

Compound name

3-[[(1S,4aS,4bR,8aR,10aR)-4b,8,8,10a-tetramethyl-2-methylidene-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-1-yl]methyl]-4,5-dihydroxybenzoic 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	205.1
[M+Na]+	449.26622	209.9
[M-H]-	425.26972	207.8
[M+NH4]+	444.31082	221.1
[M+K]+	465.24016	204.1
[M+H-H2O]+	409.27426	198.3
[M+HCOO]-	471.27520	209.3
[M+CH3COO]-	485.29085	227.5
[M+Na-2H]-	447.25167	202.5
[M]+	426.27645	198.6
[M]-	426.27755	198.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.28428

205.1

[M+Na]+

449.26622

209.9

[M-H]-

425.26972

207.8

[M+NH4]+

444.31082

221.1

[M+K]+

465.24016

204.1

[M+H-H2O]+

409.27426

198.3

[M+HCOO]-

471.27520

209.3

[M+CH3COO]-

485.29085

227.5

[M+Na-2H]-

447.25167

202.5

[M]+

426.27645

198.6

[M]-

426.27755

198.6

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

Merosterolic acid b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe