CID 9630699

4-(2-((decanoylamino)acetyl)carbohydrazonoyl)phenyl 3-methylbenzoate

Structural Information

Molecular Formula
C27H35N3O4
SMILES
CCCCCCCCCC(=O)NCC(=O)N/N=C/C1=CC=C(C=C1)OC(=O)C2=CC=CC(=C2)C
InChI
InChI=1S/C27H35N3O4/c1-3-4-5-6-7-8-9-13-25(31)28-20-26(32)30-29-19-22-14-16-24(17-15-22)34-27(33)23-12-10-11-21(2)18-23/h10-12,14-19H,3-9,13,20H2,1-2H3,(H,28,31)(H,30,32)/b29-19+
InChIKey
QEPDTOZUUGXNAB-VUTHCHCSSA-N
Compound name
[4-[(E)-[[2-(decanoylamino)acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

465.26276 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 466.27004 218.8
[M+Na]+ 488.25198 219.2
[M-H]- 464.25548 224.7
[M+NH4]+ 483.29658 226.0
[M+K]+ 504.22592 215.3
[M+H-H2O]+ 448.26002 207.5
[M+HCOO]- 510.26096 241.7
[M+CH3COO]- 524.27661 245.7
[M+Na-2H]- 486.23743 216.8
[M]+ 465.26221 223.3
[M]- 465.26331 223.3
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.