PubChemLite - Schembl6882171 (C19H32O3)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3C[C@H]([C@@H]4O)O)C)O

InChI

InChI=1S/C19H32O3/c1-18-7-5-12(20)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(21)17(19)22/h11-17,20-22H,3-10H2,1-2H3/t11-,12-,13-,14+,15+,16-,17+,18+,19+/m1/s1

InChIKey

CXGDRQWRJUSSAR-ZUFLAUTESA-N

Compound name

(3R,5R,8R,9S,10S,13S,14S,16R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,16,17-triol

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]+	309.24242	177.8
[M+Na]+	331.22436	182.1
[M-H]-	307.22786	178.1
[M+NH4]+	326.26896	199.5
[M+K]+	347.19830	176.1
[M+H-H2O]+	291.23240	173.0
[M+HCOO]-	353.23334	182.8
[M+CH3COO]-	367.24899	185.4
[M+Na-2H]-	329.20981	176.7
[M]+	308.23459	168.2
[M]-	308.23569	168.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

309.24242

177.8

[M+Na]+

331.22436

182.1

[M-H]-

307.22786

178.1

[M+NH4]+

326.26896

199.5

[M+K]+

347.19830

176.1

[M+H-H2O]+

291.23240

173.0

[M+HCOO]-

353.23334

182.8

[M+CH3COO]-

367.24899

185.4

[M+Na-2H]-

329.20981

176.7

[M]+

308.23459

168.2

[M]-

308.23569

168.2

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

Schembl6882171

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe