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]+	427.284276	203.2
[M+Na]+	449.266218	209.6
[M-H]-	425.269724	207.8
[M+NH4]+	444.310823	223.6
[M+K]+	465.240158	203.8
[M+H-H2O]+	409.274260	197.6
[M+HCOO]-	471.275201	211.3
[M+CH3COO]-	485.290851	227.0
[M+Na-2H]-	447.251666	201.5
[M]+	426.27645142	200.8
[M]-	426.27754858	200.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.284276

203.2

[M+Na]+

449.266218

209.6

[M-H]-

425.269724

207.8

[M+NH4]+

444.310823

223.6

[M+K]+

465.240158

203.8

[M+H-H2O]+

409.274260

197.6

[M+HCOO]-

471.275201

211.3

[M+CH3COO]-

485.290851

227.0

[M+Na-2H]-

447.251666

201.5

[M]+

426.27645142

200.8

[M]-

426.27754858

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