CID 3008178

L-phenylalanine, 1-[(phenylmethoxy)carbonyl]-l-prolylglycyl-4-nitro-

Structural Information

Molecular Formula
C24H26N4O8
SMILES
C1C[C@H](N(C1)C(=O)OCC2=CC=CC=C2)C(=O)NCC(=O)N[C@@H](CC3=CC=C(C=C3)[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C24H26N4O8/c29-21(26-19(23(31)32)13-16-8-10-18(11-9-16)28(34)35)14-25-22(30)20-7-4-12-27(20)24(33)36-15-17-5-2-1-3-6-17/h1-3,5-6,8-11,19-20H,4,7,12-15H2,(H,25,30)(H,26,29)(H,31,32)/t19-,20-/m0/s1
InChIKey
LLBDEUARJVPMOA-PMACEKPBSA-N
Compound name
(2S)-3-(4-nitrophenyl)-2-[[2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]acetyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

498.17505 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 499.18233 210.6
[M+Na]+ 521.16427 207.2
[M-H]- 497.16777 216.2
[M+NH4]+ 516.20887 213.4
[M+K]+ 537.13821 202.2
[M+H-H2O]+ 481.17231 204.5
[M+HCOO]- 543.17325 227.6
[M+CH3COO]- 557.18890 232.8
[M+Na-2H]- 519.14972 209.4
[M]+ 498.17450 206.8
[M]- 498.17560 206.8
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.