CID 139595304

Ns00062495

Structural Information

Molecular Formula
C32H54O4
SMILES
CCCCCCCCCCCCCCCC=CCC(CC(=O)O)C(=O)OC1CC2CC1C3C2CCC3
InChI
InChI=1S/C32H54O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-25(24-31(33)34)32(35)36-30-23-26-22-29(30)28-21-18-20-27(26)28/h16-17,25-30H,2-15,18-24H2,1H3,(H,33,34)
InChIKey
HTBWUGSIMJUCLG-UHFFFAOYSA-N
Compound name
3-(8-tricyclo[5.2.1.02,6]decanyloxycarbonyl)henicos-5-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

502.40222 Da
Monoisotopic Mass

11.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 503.409496 245.0
[M+Na]+ 525.391438 241.7
[M-H]- 501.394944 243.4
[M+NH4]+ 520.436043 258.3
[M+K]+ 541.365378 235.4
[M+H-H2O]+ 485.399480 239.3
[M+HCOO]- 547.400421 253.8
[M+CH3COO]- 561.416071 243.4
[M+Na-2H]- 523.376886 231.8
[M]+ 502.40167142 248.8
[M]- 502.40276858 248.8
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.