PubChemLite - Aco-di-me-oxo-tetradecahydro-cyclopenta(a)phenanthren-yl-pentanoic acid me ester (C27H40O5)

Structural Information

Molecular Formula

SMILES

CC(CCC(=O)OC)C1CCC2C1(C(CC3C2CCC4=CC(=O)CCC34C)OC(=O)C)C

InChI

InChI=1S/C27H40O5/c1-16(6-11-25(30)31-5)21-9-10-22-20-8-7-18-14-19(29)12-13-26(18,3)23(20)15-24(27(21,22)4)32-17(2)28/h14,16,20-24H,6-13,15H2,1-5H3

InChIKey

SUISKBUAOOSHAW-UHFFFAOYSA-N

Compound name

methyl 4-(12-acetyloxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)pentanoate

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]+	445.29485	210.6
[M+Na]+	467.27679	212.8
[M-H]-	443.28029	213.6
[M+NH4]+	462.32139	228.1
[M+K]+	483.25073	209.1
[M+H-H2O]+	427.28483	204.6
[M+HCOO]-	489.28577	216.5
[M+CH3COO]-	503.30142	235.0
[M+Na-2H]-	465.26224	205.1
[M]+	444.28702	208.9
[M]-	444.28812	208.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.29485

210.6

[M+Na]+

467.27679

212.8

[M-H]-

443.28029

213.6

[M+NH4]+

462.32139

228.1

[M+K]+

483.25073

209.1

[M+H-H2O]+

427.28483

204.6

[M+HCOO]-

489.28577

216.5

[M+CH3COO]-

503.30142

235.0

[M+Na-2H]-

465.26224

205.1

[M]+

444.28702

208.9

[M]-

444.28812

208.9

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

Aco-di-me-oxo-tetradecahydro-cyclopenta(a)phenanthren-yl-pentanoic acid me ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe