CID 12995544

Z-phe-bt

Structural Information

Molecular Formula
C23H20N4O3
SMILES
C1=CC=C(C=C1)C[C@@H](C(=O)N2C3=CC=CC=C3N=N2)NC(=O)OCC4=CC=CC=C4
InChI
InChI=1S/C23H20N4O3/c28-22(27-21-14-8-7-13-19(21)25-26-27)20(15-17-9-3-1-4-10-17)24-23(29)30-16-18-11-5-2-6-12-18/h1-14,20H,15-16H2,(H,24,29)/t20-/m0/s1
InChIKey
YKOJLKRZEWWYIH-FQEVSTJZSA-N
Compound name
benzyl N-[(2S)-1-(benzotriazol-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

400.15353 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.16081 193.7
[M+Na]+ 423.14275 198.8
[M-H]- 399.14625 200.2
[M+NH4]+ 418.18735 201.5
[M+K]+ 439.11669 193.4
[M+H-H2O]+ 383.15079 181.6
[M+HCOO]- 445.15173 212.9
[M+CH3COO]- 459.16738 202.0
[M+Na-2H]- 421.12820 197.5
[M]+ 400.15298 195.8
[M]- 400.15408 195.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe