PubChemLite - Comnostin b (C27H38O4)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CC[C@@]2(C3CC[C@@]([C@@]3(CCC2[C@]1(C)CC4=C(C=CC(=C4)C(=O)O)O)C)(C)C=O)C

InChI

InChI=1S/C27H38O4/c1-17-8-12-25(3)21(10-13-27(5)22(25)9-11-24(27,2)16-28)26(17,4)15-19-14-18(23(30)31)6-7-20(19)29/h6-7,14,16-17,21-22,29H,8-13,15H2,1-5H3,(H,30,31)/t17-,21?,22?,24+,25+,26-,27-/m1/s1

InChIKey

JBBYKAGPJLHVPI-YIZMITPNSA-N

Compound name

3-[[(3R,3aR,6R,7R,9aS)-3-formyl-3,3a,6,7,9a-pentamethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-6-yl]methyl]-4-hydroxybenzoic 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	203.2
[M+Na]+	449.26622	209.6
[M-H]-	425.26972	207.8
[M+NH4]+	444.31082	223.6
[M+K]+	465.24016	203.8
[M+H-H2O]+	409.27426	197.6
[M+HCOO]-	471.27520	211.3
[M+CH3COO]-	485.29085	227.0
[M+Na-2H]-	447.25167	201.5
[M]+	426.27645	200.8
[M]-	426.27755	200.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.28428

203.2

[M+Na]+

449.26622

209.6

[M-H]-

425.26972

207.8

[M+NH4]+

444.31082

223.6

[M+K]+

465.24016

203.8

[M+H-H2O]+

409.27426

197.6

[M+HCOO]-

471.27520

211.3

[M+CH3COO]-

485.29085

227.0

[M+Na-2H]-

447.25167

201.5

[M]+

426.27645

200.8

[M]-

426.27755

200.8

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

Comnostin b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe