CID 367398

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

Structural Information

Molecular Formula
C34H44N14O6
SMILES
CN1C=C(C=C1C(=O)NC2=CN(C(=C2)C(=O)NCCC(=N)N)C)NC(=O)CCC(=O)NC3=CN(C(=C3)C(=O)NC4=CN(C(=C4)C(=O)NCCC(=N)N)C)C
InChI
InChI=1S/C34H44N14O6/c1-45-17-21(13-23(45)31(51)39-9-7-27(35)36)43-33(53)25-11-19(15-47(25)3)41-29(49)5-6-30(50)42-20-12-26(48(4)16-20)34(54)44-22-14-24(46(2)18-22)32(52)40-10-8-28(37)38/h11-18H,5-10H2,1-4H3,(H3,35,36)(H3,37,38)(H,39,51)(H,40,52)(H,41,49)(H,42,50)(H,43,53)(H,44,54)
InChIKey
SISWHZKXYPOLPE-UHFFFAOYSA-N
Compound name
N,N'-bis[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

744.3568 Da
Monoisotopic Mass

-3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 745.36408 278.1
[M+Na]+ 767.34602 281.7
[M-H]- 743.34952 278.8
[M+NH4]+ 762.39062 281.4
[M+K]+ 783.31996 287.7
[M+H-H2O]+ 727.35406 256.3
[M+HCOO]- 789.35500 281.1
[M+CH3COO]- 803.37065 283.3
[M+Na-2H]- 765.33147 295.6
[M]+ 744.35625 317.0
[M]- 744.35735 317.0
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.