PubChemLite - 570-54-7 (C21H34O3)

Structural Information

Molecular Formula

SMILES

CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C)O

InChI

InChI=1S/C21H34O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h14-18,23-24H,4-12H2,1-3H3/t14-,15-,16+,17-,18-,19-,20-,21-/m0/s1

InChIKey

LKQDFQLSEHWIRK-FJCZRMHDSA-N

Compound name

1-[(3S,5S,8R,9S,10S,13S,14S,17R)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[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]+	335.25808	185.4
[M+Na]+	357.24002	189.4
[M-H]-	333.24352	186.6
[M+NH4]+	352.28462	208.2
[M+K]+	373.21396	183.7
[M+H-H2O]+	317.24806	180.1
[M+HCOO]-	379.24900	190.3
[M+CH3COO]-	393.26465	192.8
[M+Na-2H]-	355.22547	184.2
[M]+	334.25025	176.8
[M]-	334.25135	176.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

335.25808

185.4

[M+Na]+

357.24002

189.4

[M-H]-

333.24352

186.6

[M+NH4]+

352.28462

208.2

[M+K]+

373.21396

183.7

[M+H-H2O]+

317.24806

180.1

[M+HCOO]-

379.24900

190.3

[M+CH3COO]-

393.26465

192.8

[M+Na-2H]-

355.22547

184.2

[M]+

334.25025

176.8

[M]-

334.25135

176.8

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

570-54-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe