CID 199835

5092-03-5

Structural Information

Molecular Formula
C31H46O3
SMILES
CC(=C1CC[C@]2([C@H]1CC[C@@]3([C@@H]2C(=O)C=C4[C@]3(CC[C@@]5([C@H]4C[C@@](CC5)(C)C(=O)OC)C)C)C)C)C
InChI
InChI=1S/C31H46O3/c1-19(2)20-9-11-29(5)21(20)10-12-31(7)25(29)24(32)17-22-23-18-28(4,26(33)34-8)14-13-27(23,3)15-16-30(22,31)6/h17,21,23,25H,9-16,18H2,1-8H3/t21-,23-,25+,27+,28-,29-,30+,31+/m0/s1
InChIKey
BPOXOWMXPXPITE-OUPVPOPFSA-N
Compound name
methyl (3aR,5aR,5bS,7aS,10S,11aR,13aR,13bS)-5a,5b,7a,10,13b-pentamethyl-13-oxo-3-propan-2-ylidene-1,2,3a,4,5,6,7,8,9,11,11a,13a-dodecahydrocyclopenta[a]chrysene-10-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

466.3447 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.35198 214.6
[M+Na]+ 489.33392 219.7
[M-H]- 465.33742 218.1
[M+NH4]+ 484.37852 237.8
[M+K]+ 505.30786 213.0
[M+H-H2O]+ 449.34196 206.6
[M+HCOO]- 511.34290 216.2
[M+CH3COO]- 525.35855 240.2
[M+Na-2H]- 487.31937 210.9
[M]+ 466.34415 209.4
[M]- 466.34525 209.4
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.