CID 15918499

B5chcaadcp

Structural Information

Molecular Formula
C32H44N2O4
SMILES
CCCCCC1CCC(CC1)C(=O)OC2=C(C(=C(C=C2)OC(=O)C3CCC(CC3)CCCCC)C#N)C#N
InChI
InChI=1S/C32H44N2O4/c1-3-5-7-9-23-11-15-25(16-12-23)31(35)37-29-19-20-30(28(22-34)27(29)21-33)38-32(36)26-17-13-24(14-18-26)10-8-6-4-2/h19-20,23-26H,3-18H2,1-2H3
InChIKey
BXTWRUSQXZKBHP-UHFFFAOYSA-N
Compound name
[2,3-dicyano-4-(4-pentylcyclohexanecarbonyl)oxyphenyl] 4-pentylcyclohexane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

520.3301 Da
Monoisotopic Mass

9.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 521.33738 215.6
[M+Na]+ 543.31932 220.6
[M-H]- 519.32282 219.7
[M+NH4]+ 538.36392 219.2
[M+K]+ 559.29326 211.9
[M+H-H2O]+ 503.32736 198.4
[M+HCOO]- 565.32830 219.7
[M+CH3COO]- 579.34395 257.2
[M+Na-2H]- 541.30477 207.8
[M]+ 520.32955 206.5
[M]- 520.33065 206.5
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.