PubChemLite - 50588-42-6 (C21H30O2)

Structural Information

Molecular Formula

SMILES

CC(=O)OC1=CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC=CC4)C)C

InChI

InChI=1S/C21H30O2/c1-14(22)23-19-10-9-17-16-8-7-15-6-4-5-12-20(15,2)18(16)11-13-21(17,19)3/h4-5,10,15-18H,6-9,11-13H2,1-3H3/t15-,16+,17+,18+,20+,21+/m1/s1

InChIKey

PEPMRHLQYPCJPR-KPKYYQPRSA-N

Compound name

[(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[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]+	315.23186	180.0
[M+Na]+	337.21380	184.9
[M-H]-	313.21730	184.3
[M+NH4]+	332.25840	203.1
[M+K]+	353.18774	179.7
[M+H-H2O]+	297.22184	173.1
[M+HCOO]-	359.22278	191.0
[M+CH3COO]-	373.23843	189.2
[M+Na-2H]-	335.19925	180.4
[M]+	314.22403	175.2
[M]-	314.22513	175.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

315.23186

180.0

[M+Na]+

337.21380

184.9

[M-H]-

313.21730

184.3

[M+NH4]+

332.25840

203.1

[M+K]+

353.18774

179.7

[M+H-H2O]+

297.22184

173.1

[M+HCOO]-

359.22278

191.0

[M+CH3COO]-

373.23843

189.2

[M+Na-2H]-

335.19925

180.4

[M]+

314.22403

175.2

[M]-

314.22513

175.2

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

50588-42-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe