CID 365750

N,n'-bis[5-[[5-[(3-amino-3-imino-propyl)carbamoyl]-1-methyl-pyrrol-3-yl]carbamoyl]-1-methyl-pyrrol-3-yl]heptanediamide

Structural Information

Molecular Formula
C37H50N14O6
SMILES
CN1C=C(C=C1C(=O)NC2=CN(C(=C2)C(=O)NCCC(=N)N)C)NC(=O)CCCCCC(=O)NC3=CN(C(=C3)C(=O)NC4=CN(C(=C4)C(=O)NCCC(=N)N)C)C
InChI
InChI=1S/C37H50N14O6/c1-48-20-24(16-26(48)34(54)42-12-10-30(38)39)46-36(56)28-14-22(18-50(28)3)44-32(52)8-6-5-7-9-33(53)45-23-15-29(51(4)19-23)37(57)47-25-17-27(49(2)21-25)35(55)43-13-11-31(40)41/h14-21H,5-13H2,1-4H3,(H3,38,39)(H3,40,41)(H,42,54)(H,43,55)(H,44,52)(H,45,53)(H,46,56)(H,47,57)
InChIKey
NKYAWOPDDUWWID-UHFFFAOYSA-N
Compound name
N,N'-bis[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]heptanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

786.40375 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 787.41103 286.5
[M+Na]+ 809.39297 290.1
[M-H]- 785.39647 287.2
[M+NH4]+ 804.43757 289.7
[M+K]+ 825.36691 295.6
[M+H-H2O]+ 769.40101 264.4
[M+HCOO]- 831.40195 289.3
[M+CH3COO]- 845.41760 291.2
[M+Na-2H]- 807.37842 304.2
[M]+ 786.40320 325.2
[M]- 786.40430 325.2
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.