CID 16129648

5548-83-4

Structural Information

Molecular Formula
C60H54N16O6
SMILES
C1CN=C(N1)C2=CC=C(C=C2)NC(=O)C3=CC(=C(C=C3)C(=O)NC4=CC=C(C=C4)C5=NCCN5)NC(=O)NC6=CC=C(C=C6)NC(=O)NC7=C(C=CC(=C7)C(=O)NC8=CC=C(C=C8)C9=NCCN9)C(=O)NC1=CC=C(C=C1)C1=NCCN1
InChI
InChI=1S/C60H54N16O6/c77-55(69-41-11-1-35(2-12-41)51-61-25-26-62-51)39-9-23-47(57(79)71-43-15-5-37(6-16-43)53-65-29-30-66-53)49(33-39)75-59(81)73-45-19-21-46(22-20-45)74-60(82)76-50-34-40(56(78)70-42-13-3-36(4-14-42)52-63-27-28-64-52)10-24-48(50)58(80)72-44-17-7-38(8-18-44)54-67-31-32-68-54/h1-24,33-34H,25-32H2,(H,61,62)(H,63,64)(H,65,66)(H,67,68)(H,69,77)(H,70,78)(H,71,79)(H,72,80)(H2,73,75,81)(H2,74,76,82)
InChIKey
QWHWVPDVXXRGCW-UHFFFAOYSA-N
Compound name
2-[[4-[[2,5-bis[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]carbamoyl]phenyl]carbamoylamino]phenyl]carbamoylamino]-1-N,4-N-bis[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]benzene-1,4-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

1094.4413 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1095.4486 251.5
[M+Na]+ 1117.4305 261.4
[M-H]- 1093.4340 250.7
[M+NH4]+ 1112.4751 256.1
[M+K]+ 1133.4045 260.5
[M+H-H2O]+ 1077.4386 226.7
[M+HCOO]- 1139.4395 256.4
[M+CH3COO]- 1153.4552 258.8
[M+Na-2H]- 1115.4160 266.1
[M]+ 1094.4408 296.1
[M]- 1094.4418 296.1
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

patents stripe