CID 508494

N'-[4-[[4-[(3-amino-3-imino-propyl)carbamoyl]-1h-pyrrol-2-yl]carbamoyl]-1h-pyrrol-2-yl]-n-[5-[[5-[(3-amino-3-imino-propyl)carbamoyl]-1h-pyrrol-3-yl]carbamoyl]-1h-pyrrol-3-yl]octanediamide

Structural Information

Molecular Formula
C34H44N14O6
SMILES
C1=C(NC=C1NC(=O)CCCCCCC(=O)NC2=CC(=CN2)C(=O)NC3=CC(=CN3)C(=O)NCCC(=N)N)C(=O)NC4=CNC(=C4)C(=O)NCCC(=N)N
InChI
InChI=1S/C34H44N14O6/c35-25(36)7-9-39-31(51)19-11-28(44-15-19)48-32(52)20-12-27(43-16-20)47-30(50)6-4-2-1-3-5-29(49)45-21-13-24(42-17-21)34(54)46-22-14-23(41-18-22)33(53)40-10-8-26(37)38/h11-18,41-44H,1-10H2,(H3,35,36)(H3,37,38)(H,39,51)(H,40,53)(H,45,49)(H,46,54)(H,47,50)(H,48,52)
InChIKey
HOKRTBNTTLJSSE-UHFFFAOYSA-N
Compound name
N-[4-[[4-[(3-amino-3-iminopropyl)carbamoyl]-1H-pyrrol-2-yl]carbamoyl]-1H-pyrrol-2-yl]-N'-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1H-pyrrol-3-yl]carbamoyl]-1H-pyrrol-3-yl]octanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

744.3568 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 745.36408 270.2
[M+Na]+ 767.34602 271.9
[M-H]- 743.34952 269.0
[M+NH4]+ 762.39062 272.4
[M+K]+ 783.31996 281.6
[M+H-H2O]+ 727.35406 246.7
[M+HCOO]- 789.35500 272.2
[M+CH3COO]- 803.37065 274.5
[M+Na-2H]- 765.33147 286.1
[M]+ 744.35625 305.3
[M]- 744.35735 305.3
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.

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No patent data available for this compound.