(10s,13r,17r)-17-[(e,4s)-4-ethyl-1,5-dimethyl-hex-2-enyl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one (C29H48O)

Structural Information

Molecular Formula

SMILES

CC[C@H](/C=C/C(C)[C@H]1CCC2[C@@]1(CCC3C2CCC4[C@@]3(CCC(=O)C4)C)C)C(C)C

InChI

InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-9,19-22,24-27H,7,10-18H2,1-6H3/b9-8+/t20?,21-,22?,24?,25-,26?,27?,28+,29-/m1/s1

InChIKey

RTLUSWHIKFIQFU-JNCBRPDNSA-N

Compound name

(10S,13R,17R)-17-[(E,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-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]+	413.377776	212.0
[M+Na]+	435.359718	211.8
[M-H]-	411.363224	213.9
[M+NH4]+	430.404323	230.7
[M+K]+	451.333658	205.2
[M+H-H2O]+	395.367760	205.1
[M+HCOO]-	457.368701	214.9
[M+CH3COO]-	471.384351	232.7
[M+Na-2H]-	433.345166	203.2
[M]+	412.36995142	203.6
[M]-	412.37104858	203.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

413.377776

212.0

[M+Na]+

435.359718

211.8

[M-H]-

411.363224

213.9

[M+NH4]+

430.404323

230.7

[M+K]+

451.333658

205.2

[M+H-H2O]+

395.367760

205.1

[M+HCOO]-

457.368701

214.9

[M+CH3COO]-

471.384351

232.7

[M+Na-2H]-

433.345166

203.2

[M]+

412.36995142

203.6

[M]-

412.37104858

203.6

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

(10s,13r,17r)-17-[(e,4s)-4-ethyl-1,5-dimethyl-hex-2-enyl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe