PubChemLite - 17-(5-ethyl-3-hydroxy-6-methylheptan-2-yl)-7-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-ol (C30H52O3)

Structural Information

Molecular Formula

SMILES

CCC(CC(C(C)C1CCC2C1(CCC3C2C(C=C4C3(CCC(C4)O)C)OC)C)O)C(C)C

InChI

InChI=1S/C30H52O3/c1-8-20(18(2)3)15-26(32)19(4)23-9-10-24-28-25(12-14-30(23,24)6)29(5)13-11-22(31)16-21(29)17-27(28)33-7/h17-20,22-28,31-32H,8-16H2,1-7H3

InChIKey

GDNMTUAJVKFDCM-UHFFFAOYSA-N

Compound name

17-(5-ethyl-3-hydroxy-6-methylheptan-2-yl)-7-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

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]+	461.39891	222.5
[M+Na]+	483.38085	221.7
[M-H]-	459.38435	222.0
[M+NH4]+	478.42545	238.1
[M+K]+	499.35479	216.8
[M+H-H2O]+	443.38889	217.1
[M+HCOO]-	505.38983	222.3
[M+CH3COO]-	519.40548	239.0
[M+Na-2H]-	481.36630	212.8
[M]+	460.39108	216.9
[M]-	460.39218	216.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.39891

222.5

[M+Na]+

483.38085

221.7

[M-H]-

459.38435

222.0

[M+NH4]+

478.42545

238.1

[M+K]+

499.35479

216.8

[M+H-H2O]+

443.38889

217.1

[M+HCOO]-

505.38983

222.3

[M+CH3COO]-

519.40548

239.0

[M+Na-2H]-

481.36630

212.8

[M]+

460.39108

216.9

[M]-

460.39218

216.9

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

17-(5-ethyl-3-hydroxy-6-methylheptan-2-yl)-7-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-ol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe