CID 416498

Nsc79521

Structural Information

Molecular Formula
C30H32N10O4
SMILES
C1CN=C(N1)NCC(=O)NC2=CC=C(C=C2)NC(=O)C3=CC=C(C=C3)C(=O)NC4=CC=C(C=C4)NC(=O)CNC5=NCCN5
InChI
InChI=1S/C30H32N10O4/c41-25(17-35-29-31-13-14-32-29)37-21-5-9-23(10-6-21)39-27(43)19-1-2-20(4-3-19)28(44)40-24-11-7-22(8-12-24)38-26(42)18-36-30-33-15-16-34-30/h1-12H,13-18H2,(H,37,41)(H,38,42)(H,39,43)(H,40,44)(H2,31,32,35)(H2,33,34,36)
InChIKey
YNBRFJZISKRKPU-UHFFFAOYSA-N
Compound name
1-N,4-N-bis[4-[[2-(4,5-dihydro-1H-imidazol-2-ylamino)acetyl]amino]phenyl]benzene-1,4-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

596.2608 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 597.26808 215.3
[M+Na]+ 619.25002 211.3
[M-H]- 595.25352 224.3
[M+NH4]+ 614.29462 211.6
[M+K]+ 635.22396 207.4
[M+H-H2O]+ 579.25806 202.6
[M+HCOO]- 641.25900 232.7
[M+CH3COO]- 655.27465 217.9
[M+Na-2H]- 617.23547 243.5
[M]+ 596.26025 208.0
[M]- 596.26135 208.0
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.