CID 86576569

Methyl 2,4a,6a,6a,9,10,14a-heptamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate

Structural Information

Molecular Formula
C31H42O3
SMILES
CC1=C(C(=O)C=C2C1=CC=C3C2(CCC4(C3(CCC5(C4CC(CC5)(C)C(=O)OC)C)C)C)C)C
InChI
InChI=1S/C31H42O3/c1-19-20(2)23(32)17-22-21(19)9-10-24-29(22,5)14-16-31(7)25-18-28(4,26(33)34-8)12-11-27(25,3)13-15-30(24,31)6/h9-10,17,25H,11-16,18H2,1-8H3
InChIKey
OQXPYRXIPCYBKW-UHFFFAOYSA-N
Compound name
methyl 2,4a,6a,6a,9,10,14a-heptamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

462.3134 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.32068 210.6
[M+Na]+ 485.30262 218.4
[M-H]- 461.30612 215.4
[M+NH4]+ 480.34722 232.6
[M+K]+ 501.27656 212.6
[M+H-H2O]+ 445.31066 199.5
[M+HCOO]- 507.31160 215.1
[M+CH3COO]- 521.32725 217.7
[M+Na-2H]- 483.28807 211.7
[M]+ 462.31285 209.2
[M]- 462.31395 209.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.