CID 57346116

100929-87-1

Structural Information

Molecular Formula
C20H22N4O5
SMILES
COC1=CC(=CC2=CC=CC=C21)OC(=O)[C@H](CO)NC(=O)[C@H](CC3=CN=CN3)N
InChI
InChI=1S/C20H22N4O5/c1-28-18-8-14(6-12-4-2-3-5-15(12)18)29-20(27)17(10-25)24-19(26)16(21)7-13-9-22-11-23-13/h2-6,8-9,11,16-17,25H,7,10,21H2,1H3,(H,22,23)(H,24,26)/t16-,17-/m0/s1
InChIKey
QXUZIMTYKVLRTG-IRXDYDNUSA-N
Compound name
(4-methoxynaphthalen-2-yl) (2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

398.15903 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.16631 192.1
[M+Na]+ 421.14825 200.0
[M+NH4]+ 416.19285 195.1
[M+K]+ 437.12219 199.2
[M-H]- 397.15175 192.4
[M+Na-2H]- 419.13370 195.3
[M]+ 398.15848 192.6
[M]- 398.15958 192.6
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.