PubChemLite - (3s,5s,9r,10r,13r,14s,17s)-17-[(2s)-2,6-dihydroxy-6-methylheptan-2-yl]-3,14-dihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1h-cyclopenta[a]phenanthren-6-one (C27H44O5)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@@H](C[C@@H]1C(=O)C=C3[C@@H]2CC[C@]4([C@]3(CC[C@@H]4[C@](C)(CCCC(C)(C)O)O)O)C)O

InChI

InChI=1S/C27H44O5/c1-23(2,30)10-6-11-26(5,31)22-9-14-27(32)19-16-21(29)20-15-17(28)7-12-24(20,3)18(19)8-13-25(22,27)4/h16-18,20,22,28,30-32H,6-15H2,1-5H3/t17-,18-,20+,22-,24+,25+,26-,27+/m0/s1

InChIKey

NGORFCHZENUGIY-DNCQGNQYSA-N

Compound name

(3S,5S,9R,10R,13R,14S,17S)-17-[(2S)-2,6-dihydroxy-6-methylheptan-2-yl]-3,14-dihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-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]+	449.32616	214.5
[M+Na]+	471.30810	217.4
[M-H]-	447.31160	212.6
[M+NH4]+	466.35270	231.6
[M+K]+	487.28204	212.0
[M+H-H2O]+	431.31614	211.4
[M+HCOO]-	493.31708	213.8
[M+CH3COO]-	507.33273	227.1
[M+Na-2H]-	469.29355	215.8
[M]+	448.31833	209.6
[M]-	448.31943	209.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

449.32616

214.5

[M+Na]+

471.30810

217.4

[M-H]-

447.31160

212.6

[M+NH4]+

466.35270

231.6

[M+K]+

487.28204

212.0

[M+H-H2O]+

431.31614

211.4

[M+HCOO]-

493.31708

213.8

[M+CH3COO]-

507.33273

227.1

[M+Na-2H]-

469.29355

215.8

[M]+

448.31833

209.6

[M]-

448.31943

209.6

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

(3s,5s,9r,10r,13r,14s,17s)-17-[(2s)-2,6-dihydroxy-6-methylheptan-2-yl]-3,14-dihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1h-cyclopenta[a]phenanthren-6-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe