CID 471610

(2s,3s,5s)-2,5-bis(n-(isoxazol-5-ylmethoxycarbonyl)amino)-1,6-diphenyl-3-hydroxyhexane

Structural Information

Molecular Formula
C28H30N4O7
SMILES
C1=CC=C(C=C1)C[C@H](C[C@@H]([C@H](CC2=CC=CC=C2)NC(=O)OCC3=CC=NO3)O)NC(=O)OCC4=CC=NO4
InChI
InChI=1S/C28H30N4O7/c33-26(25(16-21-9-5-2-6-10-21)32-28(35)37-19-24-12-14-30-39-24)17-22(15-20-7-3-1-4-8-20)31-27(34)36-18-23-11-13-29-38-23/h1-14,22,25-26,33H,15-19H2,(H,31,34)(H,32,35)/t22-,25+,26+/m1/s1
InChIKey
GBDAAPLCWKEOOJ-RZFJZAQRSA-N
Compound name
1,2-oxazol-5-ylmethyl N-[(2S,3S,5R)-3-hydroxy-5-(1,2-oxazol-5-ylmethoxycarbonylamino)-1,6-diphenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

534.2114 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 535.21868 221.8
[M+Na]+ 557.20062 220.4
[M-H]- 533.20412 231.7
[M+NH4]+ 552.24522 221.7
[M+K]+ 573.17456 221.2
[M+H-H2O]+ 517.20866 210.4
[M+HCOO]- 579.20960 239.5
[M+CH3COO]- 593.22525 243.3
[M+Na-2H]- 555.18607 220.5
[M]+ 534.21085 227.1
[M]- 534.21195 227.1
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.