CID 5496887

2-{n'-[2-(5-amino-1-phenylcarbamoyl-pentylcarbamoyl)-hexyl]-hydrazinomethyl}-hexanoic acid(5-amino-1-phenylcarbamoyl-pentyl)-amide

Structural Information

Molecular Formula
C38H62N8O4
SMILES
CCCC[C@@H](CNNC[C@H](CCCC)C(=O)N[C@@H](CCCCN)C(=O)NC1=CC=CC=C1)C(=O)N[C@@H](CCCCN)C(=O)NC2=CC=CC=C2
InChI
InChI=1S/C38H62N8O4/c1-3-5-17-29(35(47)45-33(23-13-15-25-39)37(49)43-31-19-9-7-10-20-31)27-41-42-28-30(18-6-4-2)36(48)46-34(24-14-16-26-40)38(50)44-32-21-11-8-12-22-32/h7-12,19-22,29-30,33-34,41-42H,3-6,13-18,23-28,39-40H2,1-2H3,(H,43,49)(H,44,50)(H,45,47)(H,46,48)/t29-,30-,33-,34-/m0/s1
InChIKey
YFMXWONORHSZEM-ANFUHZJESA-N
Compound name
(2S)-N-[(2S)-6-amino-1-anilino-1-oxohexan-2-yl]-2-[[2-[(2S)-2-[[(2S)-6-amino-1-anilino-1-oxohexan-2-yl]carbamoyl]hexyl]hydrazinyl]methyl]hexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

694.4894 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 695.49668 268.3
[M+Na]+ 717.47862 256.3
[M-H]- 693.48212 264.0
[M+NH4]+ 712.52322 254.9
[M+K]+ 733.45256 256.4
[M+H-H2O]+ 677.48666 254.7
[M+HCOO]- 739.48760 239.3
[M+CH3COO]- 753.50325 300.9
[M+Na-2H]- 715.46407 304.0
[M]+ 694.48885 233.3
[M]- 694.48995 233.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.