51424-66-9 (C22H32O4)

Structural Information

Molecular Formula

SMILES

CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CCC4C(=O)O)C)C

InChI

InChI=1S/C22H32O4/c1-13(23)26-15-8-10-21(2)14(12-15)4-5-16-17-6-7-19(20(24)25)22(17,3)11-9-18(16)21/h4,15-19H,5-12H2,1-3H3,(H,24,25)/t15-,16-,17-,18-,19?,21-,22-/m0/s1

InChIKey

WVHKCBDRQIXZLC-CMGWBOTJSA-N

Compound name

(3S,8S,9S,10R,13S,14S)-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic 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]+	361.237346	189.4
[M+Na]+	383.219288	192.9
[M-H]-	359.222794	191.9
[M+NH4]+	378.263893	209.7
[M+K]+	399.193228	188.4
[M+H-H2O]+	343.227330	183.7
[M+HCOO]-	405.228271	196.4
[M+CH3COO]-	419.243921	215.2
[M+Na-2H]-	381.204736	187.2
[M]+	360.22952142	183.9
[M]-	360.23061858	183.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

361.237346

189.4

[M+Na]+

383.219288

192.9

[M-H]-

359.222794

191.9

[M+NH4]+

378.263893

209.7

[M+K]+

399.193228

188.4

[M+H-H2O]+

343.227330

183.7

[M+HCOO]-

405.228271

196.4

[M+CH3COO]-

419.243921

215.2

[M+Na-2H]-

381.204736

187.2

[M]+

360.22952142

183.9

[M]-

360.23061858

183.9

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

51424-66-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe