CID 393041

Nsc694319

Structural Information

Molecular Formula
C53H65N17O8
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=NC(=CC=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/C53H65N17O8/c1-63(2)18-12-16-54-48(73)40-20-34(28-65(40)5)58-52(77)44-24-36(30-69(44)9)60-50(75)42-22-32(26-67(42)7)56-46(71)38-14-11-15-39(62-38)47(72)57-33-23-43(68(8)27-33)51(76)61-37-25-45(70(10)31-37)53(78)59-35-21-41(66(6)29-35)49(74)55-17-13-19-64(3)4/h11,14-15,20-31H,12-13,16-19H2,1-10H3,(H,54,73)(H,55,74)(H,56,71)(H,57,72)(H,58,77)(H,59,78)(H,60,75)(H,61,76)
InChIKey
RRXIXGBNBDCEJM-UHFFFAOYSA-N
Compound name
2-N,6-N-bis[5-[[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]pyridine-2,6-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1067.5201 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1068.5274 317.0
[M+Na]+ 1090.5093 324.8
[M-H]- 1066.5128 320.4
[M+NH4]+ 1085.5539 321.9
[M+K]+ 1106.4833 325.9
[M+H-H2O]+ 1050.5174 294.4
[M+HCOO]- 1112.5183 320.4
[M+CH3COO]- 1126.5340 321.3
[M+Na-2H]- 1088.4948 327.9
[M]+ 1067.5196 363.6
[M]- 1067.5206 363.6
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.