Comnostin a (C27H40O4)

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)CO)C

InChI

InChI=1S/C27H40O4/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/h6-7,14,17,21-22,28-29H,8-13,15-16H2,1-5H3,(H,30,31)/t17-,21?,22?,24+,25+,26-,27-/m1/s1

InChIKey

GADPAHOVYVZUKK-YIZMITPNSA-N

Compound name

3-[[(3R,3aR,6R,7R,9aS)-3-(hydroxymethyl)-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]+	429.299936	205.5
[M+Na]+	451.281878	211.3
[M-H]-	427.285384	208.7
[M+NH4]+	446.326483	225.3
[M+K]+	467.255818	205.3
[M+H-H2O]+	411.289920	200.3
[M+HCOO]-	473.290861	211.9
[M+CH3COO]-	487.306511	225.6
[M+Na-2H]-	449.267326	203.4
[M]+	428.29211142	202.1
[M]-	428.29320858	202.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.299936

205.5

[M+Na]+

451.281878

211.3

[M-H]-

427.285384

208.7

[M+NH4]+

446.326483

225.3

[M+K]+

467.255818

205.3

[M+H-H2O]+

411.289920

200.3

[M+HCOO]-

473.290861

211.9

[M+CH3COO]-

487.306511

225.6

[M+Na-2H]-

449.267326

203.4

[M]+

428.29211142

202.1

[M]-

428.29320858

202.1

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

Comnostin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe