PubChemLite - 570-78-5 (C21H34O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H34O3/c1-12(22)15-4-5-16-14-11-19(24)18-10-13(23)6-8-21(18,3)17(14)7-9-20(15,16)2/h13-19,23-24H,4-11H2,1-3H3/t13-,14+,15-,16+,17+,18+,19+,20-,21-/m1/s1

InChIKey

HHUZGDMRRLQZIQ-PXWUZWBYSA-N

Compound name

1-[(3R,5R,6S,8R,9S,10R,13S,14S,17S)-3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[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	184.0
[M+Na]+	357.24002	190.9
[M+NH4]+	352.28462	195.4
[M+K]+	373.21396	182.9
[M-H]-	333.24352	185.1
[M+Na-2H]-	355.22547	183.8
[M]+	334.25025	185.3
[M]-	334.25135	185.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

335.25808

184.0

[M+Na]+

357.24002

190.9

[M+NH4]+

352.28462

195.4

[M+K]+

373.21396

182.9

[M-H]-

333.24352

185.1

[M+Na-2H]-

355.22547

183.8

[M]+

334.25025

185.3

[M]-

334.25135

185.3

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

570-78-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe