Comnostin e (C27H38O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H38O4/c1-16-10-12-26(4)22-9-7-20(17(2)28)25(22,3)13-11-23(26)27(16,5)15-19-14-18(24(30)31)6-8-21(19)29/h6,8,14,16,20,22-23,29H,7,9-13,15H2,1-5H3,(H,30,31)/t16-,20+,22?,23?,25+,26-,27-/m1/s1

InChIKey

PCLWWUDFTVTRTJ-ATCNUFKCSA-N

Compound name

3-[[(3R,3aR,6R,7R,9aS)-3-acetyl-3a,6,7,9a-tetramethyl-1,2,3,4,5,5a,7,8,9,9b-decahydrocyclopenta[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	205.0
[M+Na]+	449.266218	209.9
[M-H]-	425.269724	209.3
[M+NH4]+	444.310823	223.4
[M+K]+	465.240158	204.5
[M+H-H2O]+	409.274260	199.5
[M+HCOO]-	471.275201	212.0
[M+CH3COO]-	485.290851	228.2
[M+Na-2H]-	447.251666	200.8
[M]+	426.27645142	201.3
[M]-	426.27754858	201.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.284276

205.0

[M+Na]+

449.266218

209.9

[M-H]-

425.269724

209.3

[M+NH4]+

444.310823

223.4

[M+K]+

465.240158

204.5

[M+H-H2O]+

409.274260

199.5

[M+HCOO]-

471.275201

212.0

[M+CH3COO]-

485.290851

228.2

[M+Na-2H]-

447.251666

200.8

[M]+

426.27645142

201.3

[M]-

426.27754858

201.3

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

Comnostin e

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe