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]+	343.226756	185.3
[M+Na]+	365.208698	189.9
[M-H]-	341.212204	188.3
[M+NH4]+	360.253303	206.4
[M+K]+	381.182638	184.5
[M+H-H2O]+	325.216740	179.4
[M+HCOO]-	387.217681	193.6
[M+CH3COO]-	401.233331	213.2
[M+Na-2H]-	363.194146	183.6
[M]+	342.21893142	179.8
[M]-	342.22002858	179.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

343.226756

185.3

[M+Na]+

365.208698

189.9

[M-H]-

341.212204

188.3

[M+NH4]+

360.253303

206.4

[M+K]+

381.182638

184.5

[M+H-H2O]+

325.216740

179.4

[M+HCOO]-

387.217681

193.6

[M+CH3COO]-

401.233331

213.2

[M+Na-2H]-

363.194146

183.6

[M]+

342.21893142

179.8

[M]-

342.22002858

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

Literature stripe

Patent stripe