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

61
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

literature stripe

Patent stripe

patents stripe