CID 502263

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

Structural Information

Molecular Formula
C36H48N14O6
SMILES
CN1C=C(C=C1C(=O)NC2=CN(C(=C2)C(=O)NCCC(=N)N)C)NC(=O)CCCCC(=O)NC3=CN(C(=C3)C(=O)NC4=CN(C(=C4)C(=O)NCCC(=N)N)C)C
InChI
InChI=1S/C36H48N14O6/c1-47-19-23(15-25(47)33(53)41-11-9-29(37)38)45-35(55)27-13-21(17-49(27)3)43-31(51)7-5-6-8-32(52)44-22-14-28(50(4)18-22)36(56)46-24-16-26(48(2)20-24)34(54)42-12-10-30(39)40/h13-20H,5-12H2,1-4H3,(H3,37,38)(H3,39,40)(H,41,53)(H,42,54)(H,43,51)(H,44,52)(H,45,55)(H,46,56)
InChIKey
JSTCISJBURVDEP-UHFFFAOYSA-N
Compound name
N,N'-bis[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]hexanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

772.3881 Da
Monoisotopic Mass

-3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 773.39538 283.7
[M+Na]+ 795.37732 287.3
[M-H]- 771.38082 284.4
[M+NH4]+ 790.42192 287.0
[M+K]+ 811.35126 293.0
[M+H-H2O]+ 755.38536 261.7
[M+HCOO]- 817.38630 286.5
[M+CH3COO]- 831.40195 288.6
[M+Na-2H]- 793.36277 301.3
[M]+ 772.38755 322.5
[M]- 772.38865 322.5
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.