PubChemLite - Canrenoic acid (C22H30O4)

Structural Information

Molecular Formula

SMILES

C[C@]12CCC(=O)C=C1C=C[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@]4(CCC(=O)O)O)C

InChI

InChI=1S/C22H30O4/c1-20-9-5-15(23)13-14(20)3-4-16-17(20)6-10-21(2)18(16)7-11-22(21,26)12-8-19(24)25/h3-4,13,16-18,26H,5-12H2,1-2H3,(H,24,25)/t16-,17+,18+,20+,21+,22-/m1/s1

InChIKey

PBKZPPIHUVSDNM-WNHSNXHDSA-N

Compound name

3-[(8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[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]+	359.22170	187.7
[M+Na]+	381.20364	195.5
[M+NH4]+	376.24824	199.6
[M+K]+	397.17758	185.5
[M-H]-	357.20714	188.4
[M+Na-2H]-	379.18909	190.3
[M]+	358.21387	189.2
[M]-	358.21497	189.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

359.22170

187.7

[M+Na]+

381.20364

195.5

[M+NH4]+

376.24824

199.6

[M+K]+

397.17758

185.5

[M-H]-

357.20714

188.4

[M+Na-2H]-

379.18909

190.3

[M]+

358.21387

189.2

[M]-

358.21497

189.2

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

Canrenoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe