3-hydroxy-9-oxo-9,10-seco-23,24-bisnorchola-1,3,5(10)-trien-22-oate (C22H30O4)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C(C=C1)O)CC[C@H]2[C@@H]3CC[C@@H]([C@]3(CCC2=O)C)[C@H](C)C(=O)O

InChI

InChI=1S/C22H30O4/c1-13-4-6-16(23)12-15(13)5-7-17-19-9-8-18(14(2)21(25)26)22(19,3)11-10-20(17)24/h4,6,12,14,17-19,23H,5,7-11H2,1-3H3,(H,25,26)/t14-,17-,18+,19-,22+/m0/s1

InChIKey

HPKHSOHEPOWJGC-DQUFGQPPSA-N

Compound name

(2S)-2-[(1R,3aS,4S,7aS)-4-[2-(5-hydroxy-2-methylphenyl)ethyl]-7a-methyl-5-oxo-2,3,3a,4,6,7-hexahydro-1H-inden-1-yl]propanoic 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]+	359.221696	187.7
[M+Na]+	381.203638	192.3
[M-H]-	357.207144	191.7
[M+NH4]+	376.248243	204.0
[M+K]+	397.177578	187.7
[M+H-H2O]+	341.211680	182.1
[M+HCOO]-	403.212621	200.0
[M+CH3COO]-	417.228271	214.1
[M+Na-2H]-	379.189086	183.1
[M]+	358.21387142	185.1
[M]-	358.21496858	185.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

359.221696

187.7

[M+Na]+

381.203638

192.3

[M-H]-

357.207144

191.7

[M+NH4]+

376.248243

204.0

[M+K]+

397.177578

187.7

[M+H-H2O]+

341.211680

182.1

[M+HCOO]-

403.212621

200.0

[M+CH3COO]-

417.228271

214.1

[M+Na-2H]-

379.189086

183.1

[M]+

358.21387142

185.1

[M]-

358.21496858

185.1

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

3-hydroxy-9-oxo-9,10-seco-23,24-bisnorchola-1,3,5(10)-trien-22-oate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe