CID 3085888

72928-31-5

Structural Information

Molecular Formula
C26H40O2
SMILES
CCCCC1CCC(CC1)C2=CC=C(C=C2)C(=O)OC3CCC(CC3)CCC
InChI
InChI=1S/C26H40O2/c1-3-5-7-21-8-12-22(13-9-21)23-14-16-24(17-15-23)26(27)28-25-18-10-20(6-4-2)11-19-25/h14-17,20-22,25H,3-13,18-19H2,1-2H3
InChIKey
YGLLWFCMQIEINP-UHFFFAOYSA-N
Compound name
(4-propylcyclohexyl) 4-(4-butylcyclohexyl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

384.30283 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.31011 201.1
[M+Na]+ 407.29205 200.2
[M-H]- 383.29555 207.5
[M+NH4]+ 402.33665 211.8
[M+K]+ 423.26599 195.2
[M+H-H2O]+ 367.30009 191.0
[M+HCOO]- 429.30103 213.5
[M+CH3COO]- 443.31668 222.7
[M+Na-2H]- 405.27750 195.6
[M]+ 384.30228 195.4
[M]- 384.30338 195.4
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

patents stripe