PubChemLite - 11beta-hydroxy-3,20-dioxopregn-4-en-21-oic acid (C22H32O5)

Structural Information

Molecular Formula

SMILES

C[C@]12CCC(=O)C=C1CCC3C2[C@H](C[C@]4(C3CCC4C(CC(=O)O)O)C)O

InChI

InChI=1S/C22H32O5/c1-21-8-7-13(23)9-12(21)3-4-14-15-5-6-16(17(24)10-19(26)27)22(15,2)11-18(25)20(14)21/h9,14-18,20,24-25H,3-8,10-11H2,1-2H3,(H,26,27)/t14?,15?,16?,17?,18-,20?,21-,22-/m0/s1

InChIKey

MSUMOHDXPKCNSB-ZUNXIJJCSA-N

Compound name

3-hydroxy-3-[(10R,11S,13S)-11-hydroxy-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]+	377.23226	191.7
[M+Na]+	399.21420	195.1
[M-H]-	375.21770	191.7
[M+NH4]+	394.25880	210.1
[M+K]+	415.18814	190.0
[M+H-H2O]+	359.22224	187.3
[M+HCOO]-	421.22318	195.7
[M+CH3COO]-	435.23883	215.1
[M+Na-2H]-	397.19965	188.8
[M]+	376.22443	185.0
[M]-	376.22553	185.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

377.23226

191.7

[M+Na]+

399.21420

195.1

[M-H]-

375.21770

191.7

[M+NH4]+

394.25880

210.1

[M+K]+

415.18814

190.0

[M+H-H2O]+

359.22224

187.3

[M+HCOO]-

421.22318

195.7

[M+CH3COO]-

435.23883

215.1

[M+Na-2H]-

397.19965

188.8

[M]+

376.22443

185.0

[M]-

376.22553

185.0

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

11beta-hydroxy-3,20-dioxopregn-4-en-21-oic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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