CID 51060989

4-(2-palmitoylcarbohydrazonoyl)phenyl benzoate

Structural Information

Molecular Formula
C30H42N2O3
SMILES
CCCCCCCCCCCCCCCC(=O)N/N=C/C1=CC=C(C=C1)OC(=O)C2=CC=CC=C2
InChI
InChI=1S/C30H42N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-29(33)32-31-25-26-21-23-28(24-22-26)35-30(34)27-18-15-14-16-19-27/h14-16,18-19,21-25H,2-13,17,20H2,1H3,(H,32,33)/b31-25+
InChIKey
ZLNHMABQNGSKQV-QCKNELIISA-N
Compound name
[4-[(E)-(hexadecanoylhydrazinylidene)methyl]phenyl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

478.31955 Da
Monoisotopic Mass

9.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.32683 226.6
[M+Na]+ 501.30877 225.7
[M-H]- 477.31227 231.4
[M+NH4]+ 496.35337 233.5
[M+K]+ 517.28271 220.1
[M+H-H2O]+ 461.31681 214.7
[M+HCOO]- 523.31775 248.0
[M+CH3COO]- 537.33340 246.4
[M+Na-2H]- 499.29422 224.2
[M]+ 478.31900 232.4
[M]- 478.32010 232.4
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.