CID 3085767

Cyclohexaneoctanoic acid, (((2-ethylhexyl)oxy)carbonyl)-4-hexyl-, 2-ethylhexyl ester

Structural Information

Molecular Formula
C37H70O4
SMILES
CCCCCC[C@H]1CC[C@@H](C[C@H]1C(=O)OC[C@@H](CC)CCCC)CCCCCCCC(=O)OC[C@@H](CC)CCCC
InChI
InChI=1S/C37H70O4/c1-6-11-14-19-24-34-27-26-33(28-35(34)37(39)41-30-32(10-5)22-13-8-3)23-18-16-15-17-20-25-36(38)40-29-31(9-4)21-12-7-2/h31-35H,6-30H2,1-5H3/t31-,32-,33-,34-,35+/m0/s1
InChIKey
BZEHQVOONDIRHV-PRTBYXSSSA-N
Compound name
[(2S)-2-ethylhexyl] (1R,2S,5S)-5-[8-[(2S)-2-ethylhexoxy]-8-oxooctyl]-2-hexylcyclohexane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

578.5274 Da
Monoisotopic Mass

14.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 579.53468 251.9
[M+Na]+ 601.51662 259.8
[M-H]- 577.52012 241.0
[M+NH4]+ 596.56122 257.6
[M+K]+ 617.49056 260.3
[M+H-H2O]+ 561.52466 252.8
[M+HCOO]- 623.52560 259.3
[M+CH3COO]- 637.54125 265.0
[M+Na-2H]- 599.50207 238.0
[M]+ 578.52685 252.6
[M]- 578.52795 252.6
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.