CID 454490

Chembl1183750

Structural Information

Molecular Formula
C35H44N14O6
SMILES
CN1C=C(C=C1C(=O)NC2=CN(C(=C2)C(=O)NCCC(=N)N)C)NC(=O)[C@H]3C[C@@H]3C(=O)NC4=CN(C(=C4)C(=O)NC5=CN(C(=C5)C(=O)NCCC(=N)N)C)C
InChI
InChI=1S/C35H44N14O6/c1-46-16-20(9-24(46)32(52)40-7-5-28(36)37)44-34(54)26-11-18(14-48(26)3)42-30(50)22-13-23(22)31(51)43-19-12-27(49(4)15-19)35(55)45-21-10-25(47(2)17-21)33(53)41-8-6-29(38)39/h9-12,14-17,22-23H,5-8,13H2,1-4H3,(H3,36,37)(H3,38,39)(H,40,52)(H,41,53)(H,42,50)(H,43,51)(H,44,54)(H,45,55)/t22-,23-/m0/s1
InChIKey
KMUUOFNRRKACDN-GOTSBHOMSA-N
Compound name
(1S,2S)-1-N,2-N-bis[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]cyclopropane-1,2-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

756.3568 Da
Monoisotopic Mass

-3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 757.36408 266.4
[M+Na]+ 779.34602 272.4
[M-H]- 755.34952 268.0
[M+NH4]+ 774.39062 270.5
[M+K]+ 795.31996 276.8
[M+H-H2O]+ 739.35406 243.4
[M+HCOO]- 801.35500 270.4
[M+CH3COO]- 815.37065 272.8
[M+Na-2H]- 777.33147 285.7
[M]+ 756.35625 304.1
[M]- 756.35735 304.1
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.