PubChemLite - 2381-45-5 (C23H34O4)

Structural Information

Molecular Formula

SMILES

CC(=O)[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)OC(=O)C

InChI

InChI=1S/C23H34O4/c1-14(24)23(27-15(2)25)12-9-20-18-6-5-16-13-17(26)7-10-21(16,3)19(18)8-11-22(20,23)4/h5,17-20,26H,6-13H2,1-4H3/t17-,18+,19-,20-,21-,22-,23-/m0/s1

InChIKey

KRBMZSYRIJAAMS-KIYFCUGLSA-N

Compound name

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

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]+	375.25298	193.2
[M+Na]+	397.23492	197.6
[M-H]-	373.23842	195.8
[M+NH4]+	392.27952	215.0
[M+K]+	413.20886	193.0
[M+H-H2O]+	357.24296	187.7
[M+HCOO]-	419.24390	199.8
[M+CH3COO]-	433.25955	217.8
[M+Na-2H]-	395.22037	191.7
[M]+	374.24515	188.6
[M]-	374.24625	188.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

375.25298

193.2

[M+Na]+

397.23492

197.6

[M-H]-

373.23842

195.8

[M+NH4]+

392.27952

215.0

[M+K]+

413.20886

193.0

[M+H-H2O]+

357.24296

187.7

[M+HCOO]-

419.24390

199.8

[M+CH3COO]-

433.25955

217.8

[M+Na-2H]-

395.22037

191.7

[M]+

374.24515

188.6

[M]-

374.24625

188.6

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

2381-45-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe