CID 45054999

4-(2-((dodecanoylamino)acetyl)carbohydrazonoyl)phenyl benzoate

Structural Information

Molecular Formula
C28H37N3O4
SMILES
CCCCCCCCCCCC(=O)NCC(=O)N/N=C/C1=CC=C(C=C1)OC(=O)C2=CC=CC=C2
InChI
InChI=1S/C28H37N3O4/c1-2-3-4-5-6-7-8-9-13-16-26(32)29-22-27(33)31-30-21-23-17-19-25(20-18-23)35-28(34)24-14-11-10-12-15-24/h10-12,14-15,17-21H,2-9,13,16,22H2,1H3,(H,29,32)(H,31,33)/b30-21+
InChIKey
HFCRLWWJBZTGBQ-MWAVMZGNSA-N
Compound name
[4-[(E)-[[2-(dodecanoylamino)acetyl]hydrazinylidene]methyl]phenyl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

479.2784 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 480.28568 222.6
[M+Na]+ 502.26762 221.6
[M-H]- 478.27112 227.9
[M+NH4]+ 497.31222 228.9
[M+K]+ 518.24156 217.4
[M+H-H2O]+ 462.27566 210.8
[M+HCOO]- 524.27660 245.2
[M+CH3COO]- 538.29225 247.3
[M+Na-2H]- 500.25307 220.9
[M]+ 479.27785 227.0
[M]- 479.27895 227.0
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.