CID 53488152

218600-50-1

Structural Information

Molecular Formula
C31H46O4
SMILES
C[C@@]12CC[C@]3(CCC(C[C@@H]3[C@H]1C(=O)C=C4[C@]2(CCC5[C@@]4(CCC(=O)C5(C)C)C)C)(C)C)C(=O)OC
InChI
InChI=1S/C31H46O4/c1-26(2)13-15-31(25(34)35-8)16-14-30(7)24(19(31)18-26)20(32)17-22-28(5)11-10-23(33)27(3,4)21(28)9-12-29(22,30)6/h17,19,21,24H,9-16,18H2,1-8H3/t19-,21?,24+,28+,29-,30-,31+/m1/s1
InChIKey
ZSKIWSWEZHHVGY-MDLXRGQPSA-N
Compound name
methyl (4aS,6aR,6bS,12aS,14aR,14bR)-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,11,12,14a,14b-dodecahydropicene-4a-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

482.3396 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 483.34688 211.3
[M+Na]+ 505.32882 217.6
[M-H]- 481.33232 214.8
[M+NH4]+ 500.37342 233.8
[M+K]+ 521.30276 212.8
[M+H-H2O]+ 465.33686 201.1
[M+HCOO]- 527.33780 211.7
[M+CH3COO]- 541.35345 243.8
[M+Na-2H]- 503.31427 211.7
[M]+ 482.33905 207.4
[M]- 482.34015 207.4
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.