PubChemLite - 903-67-3 (C21H34O3)

Structural Information

Molecular Formula

SMILES

C[C@@H]([C@]1(CC[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/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/h4,13,15-18,22-24H,5-12H2,1-3H3/t13-,15-,16+,17-,18-,19-,20-,21-/m0/s1

InChIKey

XGUQCUDPXSTKLI-PUOFRWEFSA-N

Compound name

(3S,8R,9S,10R,13S,14S,17R)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol

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	183.3
[M+Na]+	357.24002	190.2
[M+NH4]+	352.28462	196.0
[M+K]+	373.21396	180.6
[M-H]-	333.24352	184.3
[M+Na-2H]-	355.22547	185.2
[M]+	334.25025	184.7
[M]-	334.25135	184.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

335.25808

183.3

[M+Na]+

357.24002

190.2

[M+NH4]+

352.28462

196.0

[M+K]+

373.21396

180.6

[M-H]-

333.24352

184.3

[M+Na-2H]-

355.22547

185.2

[M]+

334.25025

184.7

[M]-

334.25135

184.7

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

903-67-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe