CID 502261

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

Structural Information

Molecular Formula
C35H46N14O6
SMILES
CN1C=C(C=C1C(=O)NC2=CN(C(=C2)C(=O)NCCC(=N)N)C)NC(=O)CCCC(=O)NC3=CN(C(=C3)C(=O)NC4=CN(C(=C4)C(=O)NCCC(=N)N)C)C
InChI
InChI=1S/C35H46N14O6/c1-46-18-22(14-24(46)32(52)40-10-8-28(36)37)44-34(54)26-12-20(16-48(26)3)42-30(50)6-5-7-31(51)43-21-13-27(49(4)17-21)35(55)45-23-15-25(47(2)19-23)33(53)41-11-9-29(38)39/h12-19H,5-11H2,1-4H3,(H3,36,37)(H3,38,39)(H,40,52)(H,41,53)(H,42,50)(H,43,51)(H,44,54)(H,45,55)
InChIKey
IZGMEDPQWRDPRR-UHFFFAOYSA-N
Compound name
N,N'-bis[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]pentanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

758.3725 Da
Monoisotopic Mass

-3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 759.37978 280.9
[M+Na]+ 781.36172 284.5
[M-H]- 757.36522 281.6
[M+NH4]+ 776.40632 284.2
[M+K]+ 797.33566 290.3
[M+H-H2O]+ 741.36976 259.0
[M+HCOO]- 803.37070 283.8
[M+CH3COO]- 817.38635 285.9
[M+Na-2H]- 779.34717 298.5
[M]+ 758.37195 319.7
[M]- 758.37305 319.7
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.