CID 5495634

Chembl47982

Structural Information

Molecular Formula
C27H26N4O7S
SMILES
C[C@@H](C1=NC2=C(C(=O)O1)SC=C2NC(=O)[C@H](C)NC(=O)OCC3=CC=CC=C3)NC(=O)OCC4=CC=CC=C4
InChI
InChI=1S/C27H26N4O7S/c1-16(28-26(34)36-13-18-9-5-3-6-10-18)23(32)30-20-15-39-22-21(20)31-24(38-25(22)33)17(2)29-27(35)37-14-19-11-7-4-8-12-19/h3-12,15-17H,13-14H2,1-2H3,(H,28,34)(H,29,35)(H,30,32)/t16-,17-/m0/s1
InChIKey
RILRMRRGFVJUAT-IRXDYDNUSA-N
Compound name
benzyl N-[(2S)-1-oxo-1-[[4-oxo-2-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]thieno[3,2-d][1,3]oxazin-7-yl]amino]propan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

550.1522 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 551.15948 228.4
[M+Na]+ 573.14142 230.5
[M-H]- 549.14492 238.1
[M+NH4]+ 568.18602 231.4
[M+K]+ 589.11536 229.5
[M+H-H2O]+ 533.14946 218.1
[M+HCOO]- 595.15040 244.2
[M+CH3COO]- 609.16605 252.6
[M+Na-2H]- 571.12687 228.9
[M]+ 550.15165 236.2
[M]- 550.15275 236.2
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.