PubChemLite - 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]+	359.22170	187.7
[M+Na]+	381.20364	192.3
[M-H]-	357.20714	191.7
[M+NH4]+	376.24824	204.0
[M+K]+	397.17758	187.7
[M+H-H2O]+	341.21168	182.1
[M+HCOO]-	403.21262	200.0
[M+CH3COO]-	417.22827	214.1
[M+Na-2H]-	379.18909	183.1
[M]+	358.21387	185.1
[M]-	358.21497	185.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

359.22170

187.7

[M+Na]+

381.20364

192.3

[M-H]-

357.20714

191.7

[M+NH4]+

376.24824

204.0

[M+K]+

397.17758

187.7

[M+H-H2O]+

341.21168

182.1

[M+HCOO]-

403.21262

200.0

[M+CH3COO]-

417.22827

214.1

[M+Na-2H]-

379.18909

183.1

[M]+

358.21387

185.1

[M]-

358.21497

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

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