PubChemLite - 17-[(z)-5-ethyl-6-methylhept-3-en-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one (C29H46O2)

Structural Information

Molecular Formula

SMILES

CCC(/C=C\C(C)C1CCC2C1(CCC3C2C(=O)C=C4C3(CCC(C4)O)C)C)C(C)C

InChI

InChI=1S/C29H46O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-27-25(13-15-29(23,24)6)28(5)14-12-22(30)16-21(28)17-26(27)31/h8-9,17-20,22-25,27,30H,7,10-16H2,1-6H3/b9-8-

InChIKey

UKMCCFHULJHJNS-HJWRWDBZSA-N

Compound name

17-[(Z)-5-ethyl-6-methylhept-3-en-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-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]+	427.35708	213.0
[M+Na]+	449.33902	214.2
[M-H]-	425.34252	214.3
[M+NH4]+	444.38362	230.8
[M+K]+	465.31296	207.5
[M+H-H2O]+	409.34706	207.0
[M+HCOO]-	471.34800	216.0
[M+CH3COO]-	485.36365	233.4
[M+Na-2H]-	447.32447	204.8
[M]+	426.34925	206.3
[M]-	426.35035	206.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.35708

213.0

[M+Na]+

449.33902

214.2

[M-H]-

425.34252

214.3

[M+NH4]+

444.38362

230.8

[M+K]+

465.31296

207.5

[M+H-H2O]+

409.34706

207.0

[M+HCOO]-

471.34800

216.0

[M+CH3COO]-

485.36365

233.4

[M+Na-2H]-

447.32447

204.8

[M]+

426.34925

206.3

[M]-

426.35035

206.3

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

17-[(z)-5-ethyl-6-methylhept-3-en-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe