CID 16727972

Schembl7989805

Structural Information

Molecular Formula
C35H41N5O8
SMILES
C[C@@H]1[C@H](N(CO1)C(=O)[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)NC(=O)OCC3=CC=CC=C3)O)C(=O)NCC4=CC=CC=C4C
InChI
InChI=1S/C35H41N5O8/c1-22-11-9-10-16-26(22)19-37-33(44)30-23(2)48-21-40(30)34(45)31(42)27(17-24-12-5-3-6-13-24)38-32(43)28(18-29(36)41)39-35(46)47-20-25-14-7-4-8-15-25/h3-16,23,27-28,30-31,42H,17-21H2,1-2H3,(H2,36,41)(H,37,44)(H,38,43)(H,39,46)/t23-,27+,28+,30+,31+/m1/s1
InChIKey
SYFZSOKWSWENEY-VCGKUAJMSA-N
Compound name
benzyl N-[(2S)-4-amino-1-[[(2S,3S)-3-hydroxy-4-[(4S,5R)-5-methyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-oxazolidin-3-yl]-4-oxo-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

659.29553 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 660.30281 253.6
[M+Na]+ 682.28475 246.7
[M-H]- 658.28825 261.8
[M+NH4]+ 677.32935 248.1
[M+K]+ 698.25869 248.6
[M+H-H2O]+ 642.29279 241.7
[M+HCOO]- 704.29373 265.3
[M+CH3COO]- 718.30938 279.2
[M+Na-2H]- 680.27020 281.1
[M]+ 659.29498 252.0
[M]- 659.29608 252.0
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

patents stripe