CID 3085773

2-cyclohexene-1-octanoic acid, 5(or 6)-carboxy-4-hexyl-, monododecyl ester

Structural Information

Molecular Formula
C33H60O4
SMILES
CCCCCCCCCCCCOC(=O)[C@H]1C[C@@H](C=C[C@H]1CCCCCC)CCCCCCCC(=O)O
InChI
InChI=1S/C33H60O4/c1-3-5-7-9-10-11-12-13-17-21-27-37-33(36)31-28-29(22-18-15-14-16-20-24-32(34)35)25-26-30(31)23-19-8-6-4-2/h25-26,29-31H,3-24,27-28H2,1-2H3,(H,34,35)/t29-,30-,31+/m1/s1
InChIKey
IUGCSZUKBPGZQE-OLUZHXLYSA-N
Compound name
8-[(1S,4R,5S)-5-dodecoxycarbonyl-4-hexylcyclohex-2-en-1-yl]octanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

520.44916 Da
Monoisotopic Mass

12.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 521.45644 243.8
[M+Na]+ 543.43838 240.1
[M-H]- 519.44188 241.2
[M+NH4]+ 538.48298 234.1
[M+K]+ 559.41232 234.0
[M+H-H2O]+ 503.44642 234.1
[M+HCOO]- 565.44736 245.5
[M+CH3COO]- 579.46301 250.1
[M+Na-2H]- 541.42383 233.3
[M]+ 520.44861 251.4
[M]- 520.44971 251.4
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.