CID 16130538

Mpyr

Structural Information

Molecular Formula
C49H57N19O8
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(=CNC4)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/C49H57N19O8/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/h11-18,20-25,54H,7-10,19H2,1-6H3,(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
WJROJSAHVHNNNL-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]-1,2-dihydropyridine-3,5-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

70
Patents

1039.4637 Da
Monoisotopic Mass

-3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1040.4710 321.3
[M+Na]+ 1062.4529 325.9
[M-H]- 1038.4564 322.9
[M+NH4]+ 1057.4975 324.7
[M+K]+ 1078.4269 332.2
[M+H-H2O]+ 1022.4610 297.6
[M+HCOO]- 1084.4619 322.9
[M+CH3COO]- 1098.4776 323.5
[M+Na-2H]- 1060.4384 333.8
[M]+ 1039.4632 362.8
[M]- 1039.4642 362.8
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.