CID 393040

Nsc694318

Structural Information

Molecular Formula
C54H66N16O8
SMILES
CN1C=C(C=C1C(=O)NC2=CN(C(=C2)C(=O)NC3=CN(C(=C3)C(=O)NCCCN(C)C)C)C)NC(=O)C4=CC=C(C=C4)C(=O)NC5=CN(C(=C5)C(=O)NC6=CN(C(=C6)C(=O)NC7=CN(C(=C7)C(=O)NCCCN(C)C)C)C)C
InChI
InChI=1S/C54H66N16O8/c1-63(2)19-11-17-55-49(73)41-21-37(29-65(41)5)59-53(77)45-25-39(31-69(45)9)61-51(75)43-23-35(27-67(43)7)57-47(71)33-13-15-34(16-14-33)48(72)58-36-24-44(68(8)28-36)52(76)62-40-26-46(70(10)32-40)54(78)60-38-22-42(66(6)30-38)50(74)56-18-12-20-64(3)4/h13-16,21-32H,11-12,17-20H2,1-10H3,(H,55,73)(H,56,74)(H,57,71)(H,58,72)(H,59,77)(H,60,78)(H,61,75)(H,62,76)
InChIKey
VGWIJCDKDXASNL-UHFFFAOYSA-N
Compound name
1-N,4-N-bis[5-[[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]benzene-1,4-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1066.5249 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1067.5322 320.1
[M+Na]+ 1089.5141 328.3
[M-H]- 1065.5176 325.1
[M+NH4]+ 1084.5587 325.6
[M+K]+ 1105.4881 330.3
[M+H-H2O]+ 1049.5222 297.5
[M+HCOO]- 1111.5231 324.1
[M+CH3COO]- 1125.5388 324.9
[M+Na-2H]- 1087.4996 333.1
[M]+ 1066.5244 368.1
[M]- 1066.5254 368.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.