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 202.2
[M+Na]+ 474.17480 201.5
[M-H]- 450.17830 205.8
[M+NH4]+ 469.21940 205.8
[M+K]+ 490.14874 198.5
[M+H-H2O]+ 434.18284 191.1
[M+HCOO]- 496.18378 219.1
[M+CH3COO]- 510.19943 232.7
[M+Na-2H]- 472.16025 200.5
[M]+ 451.18503 198.9
[M]- 451.18613 198.9
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