CID 414760

5300-56-1

Structural Information

Molecular Formula
C27H26N8O4
SMILES
C1CN=C(N1)C2=CC=C(C=C2)NC(=O)NC3=CC(=CC(=C3)C(=O)O)NC(=O)NC4=CC=C(C=C4)C5=NCCN5
InChI
InChI=1S/C27H26N8O4/c36-25(37)18-13-21(34-26(38)32-19-5-1-16(2-6-19)23-28-9-10-29-23)15-22(14-18)35-27(39)33-20-7-3-17(4-8-20)24-30-11-12-31-24/h1-8,13-15H,9-12H2,(H,28,29)(H,30,31)(H,36,37)(H2,32,34,38)(H2,33,35,39)
InChIKey
PQQQHHNCTCOPJD-UHFFFAOYSA-N
Compound name
3,5-bis[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]carbamoylamino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

526.2077 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 527.21498 207.7
[M+Na]+ 549.19692 207.3
[M-H]- 525.20042 216.0
[M+NH4]+ 544.24152 206.9
[M+K]+ 565.17086 201.7
[M+H-H2O]+ 509.20496 195.8
[M+HCOO]- 571.20590 223.2
[M+CH3COO]- 585.22155 211.8
[M+Na-2H]- 547.18237 207.7
[M]+ 526.20715 200.4
[M]- 526.20825 200.4
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.