CID 91080215

35807-69-3

Structural Information

Molecular Formula
C23H25N5O5
SMILES
C1=CC=C(C=C1)COC(=O)N[C@@H](CC2=CN=CN2)C(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)N
InChI
InChI=1S/C23H25N5O5/c24-21(30)19(10-15-6-8-18(29)9-7-15)27-22(31)20(11-17-12-25-14-26-17)28-23(32)33-13-16-4-2-1-3-5-16/h1-9,12,14,19-20,29H,10-11,13H2,(H2,24,30)(H,25,26)(H,27,31)(H,28,32)/t19-,20-/m0/s1
InChIKey
WXFGBDSANLKBFN-PMACEKPBSA-N
Compound name
benzyl N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

451.18558 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.19286 205.3
[M+Na]+ 474.17480 210.6
[M+NH4]+ 469.21940 206.7
[M+K]+ 490.14874 210.6
[M-H]- 450.17830 206.7
[M+Na-2H]- 472.16025 209.3
[M]+ 451.18503 205.5
[M]- 451.18613 205.5
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

patents stripe