CID 5495633

{1-[6-(2-benzyloxycarbonylamino-propionylamino)-7-chloro-4-oxo-4h-thieno[3,2-d][1,3]oxazin-2-yl]-ethyl}-carbamic acid ,benzyl ester

Structural Information

Molecular Formula
C27H25ClN4O7S
SMILES
C[C@@H](C1=NC2=C(C(=O)O1)SC(=C2Cl)NC(=O)[C@H](C)NC(=O)OCC3=CC=CC=C3)NC(=O)OCC4=CC=CC=C4
InChI
InChI=1S/C27H25ClN4O7S/c1-15(29-26(35)37-13-17-9-5-3-6-10-17)22(33)32-24-19(28)20-21(40-24)25(34)39-23(31-20)16(2)30-27(36)38-14-18-11-7-4-8-12-18/h3-12,15-16H,13-14H2,1-2H3,(H,29,35)(H,30,36)(H,32,33)/t15-,16-/m0/s1
InChIKey
ANLWMHNBGSHDNQ-HOTGVXAUSA-N
Compound name
benzyl N-[(2S)-1-[[7-chloro-4-oxo-2-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]thieno[3,2-d][1,3]oxazin-6-yl]amino]-1-oxopropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

584.1132 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 585.12048 234.2
[M+Na]+ 607.10242 237.8
[M-H]- 583.10592 244.5
[M+NH4]+ 602.14702 237.2
[M+K]+ 623.07636 235.9
[M+H-H2O]+ 567.11046 225.1
[M+HCOO]- 629.11140 245.8
[M+CH3COO]- 643.12705 257.1
[M+Na-2H]- 605.08787 233.8
[M]+ 584.11265 245.2
[M]- 584.11375 245.2
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.