CID 475592

162739-41-5

Structural Information

Molecular Formula
C30H35N5O6S
SMILES
CC(C)C1=NC(=CO1)COC(=O)NN(CC2=CC=CC=C2)C[C@@H]([C@H](CC3=CC=CC=C3)NC(=O)OCC4=CN=CS4)O
InChI
InChI=1S/C30H35N5O6S/c1-21(2)28-32-24(17-39-28)18-40-30(38)34-35(15-23-11-7-4-8-12-23)16-27(36)26(13-22-9-5-3-6-10-22)33-29(37)41-19-25-14-31-20-42-25/h3-12,14,17,20-21,26-27,36H,13,15-16,18-19H2,1-2H3,(H,33,37)(H,34,38)/t26-,27-/m0/s1
InChIKey
AOMIJEFWYSGOPW-SVBPBHIXSA-N
Compound name
(2-propan-2-yl-1,3-oxazol-4-yl)methyl N-[benzyl-[(2S,3S)-2-hydroxy-4-phenyl-3-(1,3-thiazol-5-ylmethoxycarbonylamino)butyl]amino]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

593.23083 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 594.23811 237.7
[M+Na]+ 616.22005 236.1
[M-H]- 592.22355 248.6
[M+NH4]+ 611.26465 238.2
[M+K]+ 632.19399 236.0
[M+H-H2O]+ 576.22809 227.0
[M+HCOO]- 638.22903 252.7
[M+CH3COO]- 652.24468 258.5
[M+Na-2H]- 614.20550 234.3
[M]+ 593.23028 245.4
[M]- 593.23138 245.4
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.