CID 513440

Chembl1194569

Structural Information

Molecular Formula
C43H49N13O8
SMILES
CN1C=C(C=C1C(=O)NC2=CN(C(=C2)C(=O)NC3=CN(C(=C3)C(=O)NC4=CN(C(=C4)C(=O)NCCC(=N)N)C)C)C)NC(=O)CCOC5=C(C=C6C(=C5)N=C[C@@H]7CCCN7C6=O)OC
InChI
InChI=1S/C43H49N13O8/c1-52-21-25(14-31(52)39(58)46-10-8-37(44)45)49-41(60)33-16-27(23-54(33)3)51-42(61)34-15-26(22-55(34)4)50-40(59)32-13-24(20-53(32)2)48-38(57)9-12-64-36-18-30-29(17-35(36)63-5)43(62)56-11-6-7-28(56)19-47-30/h13-23,28H,6-12H2,1-5H3,(H3,44,45)(H,46,58)(H,48,57)(H,49,60)(H,50,59)(H,51,61)/t28-/m0/s1
InChIKey
NLZLUCLDVQILGP-NDEPHWFRSA-N
Compound name
4-[3-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propanoylamino]-N-[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

875.3827 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 876.38998 271.3
[M+Na]+ 898.37192 272.5
[M-H]- 874.37542 267.4
[M+NH4]+ 893.41652 271.4
[M+K]+ 914.34586 267.7
[M+H-H2O]+ 858.37996 247.3
[M+HCOO]- 920.38090 271.6
[M+CH3COO]- 934.39655 273.9
[M+Na-2H]- 896.35737 273.8
[M]+ 875.38215 300.8
[M]- 875.38325 300.8
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

No patent data available for this compound.