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]+ 452.192856 202.2
[M+Na]+ 474.174798 201.5
[M-H]- 450.178304 205.8
[M+NH4]+ 469.219403 205.8
[M+K]+ 490.148738 198.5
[M+H-H2O]+ 434.182840 191.1
[M+HCOO]- 496.183781 219.1
[M+CH3COO]- 510.199431 232.7
[M+Na-2H]- 472.160246 200.5
[M]+ 451.18503142 198.9
[M]- 451.18612858 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