PubChemLite - 3-hydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,5,6,7,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthren-15-one (C27H44O2)

Structural Information

Molecular Formula

SMILES

CC(C)CCCC(C)C1CC(=O)C2=C3CCC4CC(CCC4(C3CCC12C)C)O

InChI

InChI=1S/C27H44O2/c1-17(2)7-6-8-18(3)23-16-24(29)25-21-10-9-19-15-20(28)11-13-26(19,4)22(21)12-14-27(23,25)5/h17-20,22-23,28H,6-16H2,1-5H3

InChIKey

LINVVMHRTUSXHL-UHFFFAOYSA-N

Compound name

3-hydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,5,6,7,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthren-15-one

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]+	401.34142	205.2
[M+Na]+	423.32336	212.4
[M+NH4]+	418.36796	216.4
[M+K]+	439.29730	202.9
[M-H]-	399.32686	207.1
[M+Na-2H]-	421.30881	205.0
[M]+	400.33359	206.9
[M]-	400.33469	206.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

401.34142

205.2

[M+Na]+

423.32336

212.4

[M+NH4]+

418.36796

216.4

[M+K]+

439.29730

202.9

[M-H]-

399.32686

207.1

[M+Na-2H]-

421.30881

205.0

[M]+

400.33359

206.9

[M]-

400.33469

206.9

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

3-hydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,5,6,7,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthren-15-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe