CID 16130105

Chembl1185981

Structural Information

Molecular Formula
C49H55N19O8
SMILES
CN1C=C(C=C1C(=O)NC2=CN(C(=C2)C(=O)NC3=CN(C(=C3)C(=O)NCCC(=N)N)C)C)NC(=O)C4=CC(=CN=C4)C(=O)NC5=CN(C(=C5)C(=O)NC6=CN(C(=C6)C(=O)NC7=CN(C(=C7)C(=O)NCCC(=N)N)C)C)C
InChI
InChI=1S/C49H55N19O8/c1-63-22-30(12-34(63)44(71)55-9-7-40(50)51)59-48(75)38-16-32(24-67(38)5)61-46(73)36-14-28(20-65(36)3)57-42(69)26-11-27(19-54-18-26)43(70)58-29-15-37(66(4)21-29)47(74)62-33-17-39(68(6)25-33)49(76)60-31-13-35(64(2)23-31)45(72)56-10-8-41(52)53/h11-25H,7-10H2,1-6H3,(H3,50,51)(H3,52,53)(H,55,71)(H,56,72)(H,57,69)(H,58,70)(H,59,75)(H,60,76)(H,61,73)(H,62,74)
InChIKey
JSHMSYDNQCPGLB-UHFFFAOYSA-N
Compound name
3-N,5-N-bis[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]pyridine-3,5-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

1037.4481 Da
Monoisotopic Mass

-3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1038.4554 321.0
[M+Na]+ 1060.4373 326.4
[M-H]- 1036.4408 323.1
[M+NH4]+ 1055.4819 324.8
[M+K]+ 1076.4113 331.7
[M+H-H2O]+ 1020.4454 297.6
[M+HCOO]- 1082.4463 323.0
[M+CH3COO]- 1096.4620 323.7
[M+Na-2H]- 1058.4228 333.4
[M]+ 1037.4476 364.5
[M]- 1037.4486 364.5
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.