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]+ 399.166306 190.4
[M+Na]+ 421.148248 193.9
[M-H]- 397.151754 192.6
[M+NH4]+ 416.192853 198.4
[M+K]+ 437.122188 190.8
[M+H-H2O]+ 381.156290 180.9
[M+HCOO]- 443.157231 207.8
[M+CH3COO]- 457.172881 221.5
[M+Na-2H]- 419.133696 191.0
[M]+ 398.15848142 191.4
[M]- 398.15957858 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.