CID 456018

Pimelyl-bis(l-phenylalanine benzyl ester)

Structural Information

Molecular Formula
C39H42N2O6
SMILES
C1=CC=C(C=C1)C[C@@H](C(=O)OCC2=CC=CC=C2)NC(=O)CCCCCC(=O)N[C@@H](CC3=CC=CC=C3)C(=O)OCC4=CC=CC=C4
InChI
InChI=1S/C39H42N2O6/c42-36(40-34(26-30-16-6-1-7-17-30)38(44)46-28-32-20-10-3-11-21-32)24-14-5-15-25-37(43)41-35(27-31-18-8-2-9-19-31)39(45)47-29-33-22-12-4-13-23-33/h1-4,6-13,16-23,34-35H,5,14-15,24-29H2,(H,40,42)(H,41,43)/t34-,35-/m0/s1
InChIKey
LIFQPXOGXHINHU-PXLJZGITSA-N
Compound name
benzyl (2S)-2-[[7-oxo-7-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]heptanoyl]amino]-3-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

634.30426 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 635.31154 256.6
[M+Na]+ 657.29348 250.3
[M-H]- 633.29698 264.7
[M+NH4]+ 652.33808 253.5
[M+K]+ 673.26742 246.9
[M+H-H2O]+ 617.30152 242.1
[M+HCOO]- 679.30246 271.9
[M+CH3COO]- 693.31811 268.2
[M+Na-2H]- 655.27893 251.6
[M]+ 634.30371 257.9
[M]- 634.30481 257.9
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.