CID 129905045

(1s,3ar,5ar,5br,7ar,11ar,11br,13ar,13br)-3a,5a,5b,8,8,11a-hexamethyl-1-vinyl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1h-cyclopenta[a]chrysen-9-one

Structural Information

Molecular Formula
C29H46O
SMILES
C[C@]12CC[C@H]([C@@H]1[C@H]3CC[C@@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)C)C=C
InChI
InChI=1S/C29H46O/c1-8-19-11-14-26(4)17-18-28(6)20(24(19)26)9-10-22-27(5)15-13-23(30)25(2,3)21(27)12-16-29(22,28)7/h8,19-22,24H,1,9-18H2,2-7H3/t19-,20-,21+,22-,24-,26-,27+,28-,29-/m1/s1
InChIKey
IMWXRWDPDCPIMJ-VQYSBGRDSA-N
Compound name
(1S,3aR,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-1-ethenyl-3a,5a,5b,8,8,11a-hexamethyl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

410.35486 Da
Monoisotopic Mass

8.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.36214 203.7
[M+Na]+ 433.34408 209.3
[M-H]- 409.34758 207.4
[M+NH4]+ 428.38868 229.3
[M+K]+ 449.31802 200.7
[M+H-H2O]+ 393.35212 194.3
[M+HCOO]- 455.35306 206.2
[M+CH3COO]- 469.36871 210.2
[M+Na-2H]- 431.32953 200.7
[M]+ 410.35431 195.2
[M]- 410.35541 195.2
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.