PubChemLite - 3-oxo-23,24-bisnorchol-4-en-22-oate (C22H32O3)

Structural Information

Molecular Formula

SMILES

C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)C(=O)O

InChI

InChI=1S/C22H32O3/c1-13(20(24)25)17-6-7-18-16-5-4-14-12-15(23)8-10-21(14,2)19(16)9-11-22(17,18)3/h12-13,16-19H,4-11H2,1-3H3,(H,24,25)/t13-,16-,17+,18-,19-,21-,22+/m0/s1

InChIKey

QETBTXOVEBTJQH-WAMTXRNCSA-N

Compound name

(2S)-2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-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]+	345.24242	186.6
[M+Na]+	367.22436	190.2
[M-H]-	343.22786	189.0
[M+NH4]+	362.26896	207.5
[M+K]+	383.19830	184.9
[M+H-H2O]+	327.23240	180.8
[M+HCOO]-	389.23334	193.3
[M+CH3COO]-	403.24899	213.6
[M+Na-2H]-	365.20981	183.9
[M]+	344.23459	179.6
[M]-	344.23569	179.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

345.24242

186.6

[M+Na]+

367.22436

190.2

[M-H]-

343.22786

189.0

[M+NH4]+

362.26896

207.5

[M+K]+

383.19830

184.9

[M+H-H2O]+

327.23240

180.8

[M+HCOO]-

389.23334

193.3

[M+CH3COO]-

403.24899

213.6

[M+Na-2H]-

365.20981

183.9

[M]+

344.23459

179.6

[M]-

344.23569

179.6

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

3-oxo-23,24-bisnorchol-4-en-22-oate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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