PubChemLite - Hyousterone c (C27H42O6)

Structural Information

Molecular Formula

SMILES

C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@]2([C@@]1(CC[C@]3(C2=CC(=O)C4=C[C@@H]([C@@H](C[C@@]43C)O)O)O)C)O

InChI

InChI=1S/C27H42O6/c1-16(7-6-9-23(2,3)31)17-8-10-26(32)22-14-19(28)18-13-20(29)21(30)15-25(18,5)27(22,33)12-11-24(17,26)4/h13-14,16-17,20-21,29-33H,6-12,15H2,1-5H3/t16-,17-,20+,21-,24-,25+,26-,27-/m1/s1

InChIKey

FTLSNJYQNPACDY-IXPAMECOSA-N

Compound name

(2R,3S,9S,10S,13R,14S,17R)-2,3,9,14-tetrahydroxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,11,12,15,16,17-octahydrocyclopenta[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]+	463.30541	214.3
[M+Na]+	485.28735	219.1
[M-H]-	461.29085	212.0
[M+NH4]+	480.33195	232.3
[M+K]+	501.26129	213.9
[M+H-H2O]+	445.29539	211.8
[M+HCOO]-	507.29633	214.2
[M+CH3COO]-	521.31198	228.5
[M+Na-2H]-	483.27280	215.0
[M]+	462.29758	211.7
[M]-	462.29868	211.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.30541

214.3

[M+Na]+

485.28735

219.1

[M-H]-

461.29085

212.0

[M+NH4]+

480.33195

232.3

[M+K]+

501.26129

213.9

[M+H-H2O]+

445.29539

211.8

[M+HCOO]-

507.29633

214.2

[M+CH3COO]-

521.31198

228.5

[M+Na-2H]-

483.27280

215.0

[M]+

462.29758

211.7

[M]-

462.29868

211.7

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

Hyousterone c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe