CID 95566021

Z-gly-gly-phe-bna

Structural Information

Molecular Formula
C31H30N4O5
SMILES
C1=CC=C(C=C1)C[C@@H](C(=O)NC2=CC3=CC=CC=C3C=C2)NC(=O)CNC(=O)CNC(=O)OCC4=CC=CC=C4
InChI
InChI=1S/C31H30N4O5/c36-28(19-33-31(39)40-21-23-11-5-2-6-12-23)32-20-29(37)35-27(17-22-9-3-1-4-10-22)30(38)34-26-16-15-24-13-7-8-14-25(24)18-26/h1-16,18,27H,17,19-21H2,(H,32,36)(H,33,39)(H,34,38)(H,35,37)/t27-/m0/s1
InChIKey
GGXIYPDVQYNSEL-MHZLTWQESA-N
Compound name
benzyl N-[2-[[2-[[(2S)-1-(naphthalen-2-ylamino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

538.2216 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 539.22888 224.9
[M+Na]+ 561.21082 222.3
[M-H]- 537.21432 232.7
[M+NH4]+ 556.25542 227.3
[M+K]+ 577.18476 219.4
[M+H-H2O]+ 521.21886 212.5
[M+HCOO]- 583.21980 244.6
[M+CH3COO]- 597.23545 256.5
[M+Na-2H]- 559.19627 226.8
[M]+ 538.22105 223.9
[M]- 538.22215 223.9
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.