CID 160608

2034-74-4

Structural Information

Molecular Formula
C29H48O2
SMILES
CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(=O)C=C4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C
InChI
InChI=1S/C29H48O2/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/h17-20,22-25,27,30H,7-16H2,1-6H3/t19-,20-,22+,23-,24+,25+,27+,28+,29-/m1/s1
InChIKey
ICFXJOAKQGDRCT-ZIHMWMKCSA-N
Compound name
(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-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

compound 2d structure
3
Annotation Hits

19
References

86
Patents

428.36542 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.372696 214.3
[M+Na]+ 451.354638 215.1
[M-H]- 427.358144 215.5
[M+NH4]+ 446.399243 232.0
[M+K]+ 467.328578 209.0
[M+H-H2O]+ 411.362680 208.1
[M+HCOO]- 473.363621 217.0
[M+CH3COO]- 487.379271 234.7
[M+Na-2H]- 449.340086 206.0
[M]+ 428.36487142 208.4
[M]- 428.36596858 208.4
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.