CID 5495627

{1-[7-(2-benzyloxycarbonylamino-propionylamino)-4-oxo-4h-benzo[d][1,3]oxazin-2-yl]-ethyl}-carbamic acid ,benzyl ester

Structural Information

Molecular Formula
C29H28N4O7
SMILES
C[C@@H](C1=NC2=C(C=CC(=C2)NC(=O)[C@H](C)NC(=O)OCC3=CC=CC=C3)C(=O)O1)NC(=O)OCC4=CC=CC=C4
InChI
InChI=1S/C29H28N4O7/c1-18(30-28(36)38-16-20-9-5-3-6-10-20)25(34)32-22-13-14-23-24(15-22)33-26(40-27(23)35)19(2)31-29(37)39-17-21-11-7-4-8-12-21/h3-15,18-19H,16-17H2,1-2H3,(H,30,36)(H,31,37)(H,32,34)/t18-,19-/m0/s1
InChIKey
NINVEUMXBFJIFQ-OALUTQOASA-N
Compound name
benzyl N-[(2S)-1-oxo-1-[[4-oxo-2-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]-3,1-benzoxazin-7-yl]amino]propan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

544.1958 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 545.20308 228.4
[M+Na]+ 567.18502 229.0
[M-H]- 543.18852 237.1
[M+NH4]+ 562.22962 228.8
[M+K]+ 583.15896 228.6
[M+H-H2O]+ 527.19306 215.4
[M+HCOO]- 589.19400 245.9
[M+CH3COO]- 603.20965 256.0
[M+Na-2H]- 565.17047 230.0
[M]+ 544.19525 232.1
[M]- 544.19635 232.1
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.