3-hydroxy-17-(7-hydroxy-6-methyl-3-oxoheptan-2-yl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one (C27H42O4)

Structural Information

Molecular Formula

SMILES

CC(CCC(=O)C(C)C1C(=O)CC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)CO

InChI

InChI=1S/C27H42O4/c1-16(15-28)5-8-23(30)17(2)25-24(31)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h6,16-17,19-22,25,28-29H,5,7-15H2,1-4H3

InChIKey

GDKGOXUWEBGZBY-UHFFFAOYSA-N

Compound name

3-hydroxy-17-(7-hydroxy-6-methyl-3-oxoheptan-2-yl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-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]+	431.315596	210.1
[M+Na]+	453.297538	211.3
[M-H]-	429.301044	210.2
[M+NH4]+	448.342143	226.8
[M+K]+	469.271478	205.9
[M+H-H2O]+	413.305580	204.8
[M+HCOO]-	475.306521	212.5
[M+CH3COO]-	489.322171	230.4
[M+Na-2H]-	451.282986	203.4
[M]+	430.30777142	204.3
[M]-	430.30886858	204.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

431.315596

210.1

[M+Na]+

453.297538

211.3

[M-H]-

429.301044

210.2

[M+NH4]+

448.342143

226.8

[M+K]+

469.271478

205.9

[M+H-H2O]+

413.305580

204.8

[M+HCOO]-

475.306521

212.5

[M+CH3COO]-

489.322171

230.4

[M+Na-2H]-

451.282986

203.4

[M]+

430.30777142

204.3

[M]-

430.30886858

204.3

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe