PubChemLite - 76763-14-9 (C19H28O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C19H28O5/c1-18-9-7-13-11(12(18)4-5-14(18)17(23)24)3-6-15(20)19(13,2)10-8-16(21)22/h11-14H,3-10H2,1-2H3,(H,21,22)(H,23,24)/t11-,12-,13-,14+,18-,19+/m0/s1

InChIKey

SXMYTVFDBSFKNU-UUBMZHIOSA-N

Compound name

(3S,3aS,5aS,6R,9aS,9bS)-6-(2-carboxyethyl)-3a,6-dimethyl-7-oxo-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalene-3-carboxylic 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]+	337.20094	180.0
[M+Na]+	359.18288	184.3
[M-H]-	335.18638	180.9
[M+NH4]+	354.22748	199.9
[M+K]+	375.15682	180.4
[M+H-H2O]+	319.19092	176.4
[M+HCOO]-	381.19186	188.8
[M+CH3COO]-	395.20751	207.8
[M+Na-2H]-	357.16833	178.1
[M]+	336.19311	175.7
[M]-	336.19421	175.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

337.20094

180.0

[M+Na]+

359.18288

184.3

[M-H]-

335.18638

180.9

[M+NH4]+

354.22748

199.9

[M+K]+

375.15682

180.4

[M+H-H2O]+

319.19092

176.4

[M+HCOO]-

381.19186

188.8

[M+CH3COO]-

395.20751

207.8

[M+Na-2H]-

357.16833

178.1

[M]+

336.19311

175.7

[M]-

336.19421

175.7

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

76763-14-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe