CID 6475482

(z)-but-2-enedial bis[l-phenylalanine-t-butyl ester

Structural Information

Molecular Formula
C30H38N2O6
SMILES
CC(C)(C)OC(=O)[C@H](CC1=CC=CC=C1)NC(=O)/C=C\C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OC(C)(C)C
InChI
InChI=1S/C30H38N2O6/c1-29(2,3)37-27(35)23(19-21-13-9-7-10-14-21)31-25(33)17-18-26(34)32-24(28(36)38-30(4,5)6)20-22-15-11-8-12-16-22/h7-18,23-24H,19-20H2,1-6H3,(H,31,33)(H,32,34)/b18-17-/t23-,24-/m0/s1
InChIKey
LBXDZNHHXDUJID-SQHNBWCQSA-N
Compound name
tert-butyl (2S)-2-[[(Z)-4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobut-2-enoyl]amino]-3-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

522.273 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 523.28028 227.6
[M+Na]+ 545.26222 225.5
[M-H]- 521.26572 232.0
[M+NH4]+ 540.30682 231.7
[M+K]+ 561.23616 224.6
[M+H-H2O]+ 505.27026 218.4
[M+HCOO]- 567.27120 241.8
[M+CH3COO]- 581.28685 249.1
[M+Na-2H]- 543.24767 224.8
[M]+ 522.27245 230.7
[M]- 522.27355 230.7
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.