CID 92223390

103480-08-6

Structural Information

Molecular Formula
C24H26N4O6
SMILES
COC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@H](CC2=CN=CN2)NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C24H26N4O6/c1-33-23(31)21(11-16-7-9-19(29)10-8-16)27-22(30)20(12-18-13-25-15-26-18)28-24(32)34-14-17-5-3-2-4-6-17/h2-10,13,15,20-21,29H,11-12,14H2,1H3,(H,25,26)(H,27,30)(H,28,32)/t20-,21-/m0/s1
InChIKey
IVKAUWABBPXQJU-SFTDATJTSA-N
Compound name
methyl (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

466.18524 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.192516 206.9
[M+Na]+ 489.174458 206.5
[M-H]- 465.177964 210.8
[M+NH4]+ 484.219063 210.4
[M+K]+ 505.148398 204.0
[M+H-H2O]+ 449.182500 195.8
[M+HCOO]- 511.183441 223.2
[M+CH3COO]- 525.199091 232.0
[M+Na-2H]- 487.159906 205.0
[M]+ 466.18469142 206.8
[M]- 466.18578858 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.