PubChemLite - 80380-40-1 (C21H32O4)

Structural Information

Molecular Formula

SMILES

CC(=O)[C@]1(C[C@H]([C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)O)O

InChI

InChI=1S/C21H32O4/c1-12(22)21(25)11-17(24)18-15-5-4-13-10-14(23)6-8-19(13,2)16(15)7-9-20(18,21)3/h4,14-18,23-25H,5-11H2,1-3H3/t14-,15+,16-,17+,18+,19-,20-,21-/m0/s1

InChIKey

VWUZUCWRCBMJNW-YZUCACDQSA-N

Compound name

1-[(3S,8R,9S,10R,13S,14S,15R,17R)-3,15,17-trihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone

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]+	349.23735	186.3
[M+Na]+	371.21929	191.7
[M-H]-	347.22279	186.9
[M+NH4]+	366.26389	208.2
[M+K]+	387.19323	186.0
[M+H-H2O]+	331.22733	181.8
[M+HCOO]-	393.22827	191.3
[M+CH3COO]-	407.24392	209.4
[M+Na-2H]-	369.20474	185.7
[M]+	348.22952	179.6
[M]-	348.23062	179.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

349.23735

186.3

[M+Na]+

371.21929

191.7

[M-H]-

347.22279

186.9

[M+NH4]+

366.26389

208.2

[M+K]+

387.19323

186.0

[M+H-H2O]+

331.22733

181.8

[M+HCOO]-

393.22827

191.3

[M+CH3COO]-

407.24392

209.4

[M+Na-2H]-

369.20474

185.7

[M]+

348.22952

179.6

[M]-

348.23062

179.6

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

80380-40-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe