CID 162345043

Ns00133393

Structural Information

Molecular Formula
C19H26O5
SMILES
C[C@]12CC([C@]3([C@H]([C@@H]1CCC2=O)CCC4([C@@]3(C=CC(=O)C4)C)O)O)O
InChI
InChI=1S/C19H26O5/c1-16-10-15(22)19(24)13(12(16)3-4-14(16)21)6-8-18(23)9-11(20)5-7-17(18,19)2/h5,7,12-13,15,22-24H,3-4,6,8-10H2,1-2H3/t12-,13-,15?,16-,17-,18?,19-/m0/s1
InChIKey
BJLCUEVSVJNKMW-XOWPTOFJSA-N
Compound name
(8S,9R,10S,13S,14S)-5,9,11-trihydroxy-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydro-4H-cyclopenta[a]phenanthrene-3,17-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

334.178 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.185276 178.7
[M+Na]+ 357.167218 186.8
[M-H]- 333.170724 180.1
[M+NH4]+ 352.211823 203.1
[M+K]+ 373.141158 181.0
[M+H-H2O]+ 317.175260 174.6
[M+HCOO]- 379.176201 185.8
[M+CH3COO]- 393.191851 187.7
[M+Na-2H]- 355.152666 182.1
[M]+ 334.17745142 173.7
[M]- 334.17854858 173.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.