PubChemLite - 3-oxo-bisnorchola-1,4-dien-22-oic acid (C22H30O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H30O3/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/h8,10,12-13,16-19H,4-7,9,11H2,1-3H3,(H,24,25)/t13?,16-,17+,18-,19-,21-,22+/m0/s1

InChIKey

OZESBBVMFLIODA-VJFOQZSSSA-N

Compound name

2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[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]+	343.22676	185.3
[M+Na]+	365.20870	189.9
[M-H]-	341.21220	188.3
[M+NH4]+	360.25330	206.4
[M+K]+	381.18264	184.5
[M+H-H2O]+	325.21674	179.4
[M+HCOO]-	387.21768	193.6
[M+CH3COO]-	401.23333	213.2
[M+Na-2H]-	363.19415	183.6
[M]+	342.21893	179.8
[M]-	342.22003	179.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

343.22676

185.3

[M+Na]+

365.20870

189.9

[M-H]-

341.21220

188.3

[M+NH4]+

360.25330

206.4

[M+K]+

381.18264

184.5

[M+H-H2O]+

325.21674

179.4

[M+HCOO]-

387.21768

193.6

[M+CH3COO]-

401.23333

213.2

[M+Na-2H]-

363.19415

183.6

[M]+

342.21893

179.8

[M]-

342.22003

179.8

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

3-oxo-bisnorchola-1,4-dien-22-oic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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