CID 4102913

4',4''-methylenebis(1-(4-hydroxybenzoyl)-4-phenylsemicarbazide)

Structural Information

Molecular Formula
C29H26N6O6
SMILES
C1=CC(=CC=C1CC2=CC=C(C=C2)NC(=O)NNC(=O)C3=CC=C(C=C3)O)NC(=O)NNC(=O)C4=CC=C(C=C4)O
InChI
InChI=1S/C29H26N6O6/c36-24-13-5-20(6-14-24)26(38)32-34-28(40)30-22-9-1-18(2-10-22)17-19-3-11-23(12-4-19)31-29(41)35-33-27(39)21-7-15-25(37)16-8-21/h1-16,36-37H,17H2,(H,32,38)(H,33,39)(H2,30,34,40)(H2,31,35,41)
InChIKey
XJKYHJBQXYSEJF-UHFFFAOYSA-N
Compound name
1-[(4-hydroxybenzoyl)amino]-3-[4-[[4-[[(4-hydroxybenzoyl)amino]carbamoylamino]phenyl]methyl]phenyl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

554.1914 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 555.19868 223.9
[M+Na]+ 577.18062 222.6
[M-H]- 553.18412 233.2
[M+NH4]+ 572.22522 223.7
[M+K]+ 593.15456 220.6
[M+H-H2O]+ 537.18866 211.3
[M+HCOO]- 599.18960 246.0
[M+CH3COO]- 613.20525 260.7
[M+Na-2H]- 575.16607 226.2
[M]+ 554.19085 219.6
[M]- 554.19195 219.6
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.