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 190.4
[M+Na]+ 421.14825 193.9
[M-H]- 397.15175 192.6
[M+NH4]+ 416.19285 198.4
[M+K]+ 437.12219 190.8
[M+H-H2O]+ 381.15629 180.9
[M+HCOO]- 443.15723 207.8
[M+CH3COO]- 457.17288 221.5
[M+Na-2H]- 419.13370 191.0
[M]+ 398.15848 191.4
[M]- 398.15958 191.4
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.