CID 13992092

Stigmastane-3,6-dione

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]2CC(=O)[C@@H]4[C@@]3(CCC(=O)C4)C)C)C(C)C
InChI
InChI=1S/C29H48O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-17-27(31)26-16-21(30)12-14-29(26,6)25(22)13-15-28(23,24)5/h18-20,22-26H,7-17H2,1-6H3/t19-,20-,22+,23-,24+,25+,26-,28-,29-/m1/s1
InChIKey
HMMVBUVVQLUGQA-UMQMBAGDSA-N
Compound name
(5S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-dione
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

4
References

22
Patents

428.36542 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.372696 213.5
[M+Na]+ 451.354638 214.0
[M-H]- 427.358144 215.6
[M+NH4]+ 446.399243 231.7
[M+K]+ 467.328578 208.1
[M+H-H2O]+ 411.362680 207.1
[M+HCOO]- 473.363621 216.5
[M+CH3COO]- 487.379271 236.7
[M+Na-2H]- 449.340086 204.7
[M]+ 428.36487142 207.1
[M]- 428.36596858 207.1
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.