CID 465745

4-oxo-4h-chromene-2-carboxylic acid [(r)-1-((s)-1-{(2r,3s)-3-[(1-isopropyl-2-methyl-propylcarbamoyl)-methyl]-oxiranyl}-2-phenyl-ethylcarbamoyl)-2-methanesulfonyl-2-methyl-propyl]-amide

Structural Information

Molecular Formula
C35H45N3O8S
SMILES
CC(C)C(C(C)C)NC(=O)C[C@H]1[C@H](O1)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](C(C)(C)S(=O)(=O)C)NC(=O)C3=CC(=O)C4=CC=CC=C4O3
InChI
InChI=1S/C35H45N3O8S/c1-20(2)30(21(3)4)37-29(40)19-27-31(46-27)24(17-22-13-9-8-10-14-22)36-34(42)32(35(5,6)47(7,43)44)38-33(41)28-18-25(39)23-15-11-12-16-26(23)45-28/h8-16,18,20-21,24,27,30-32H,17,19H2,1-7H3,(H,36,42)(H,37,40)(H,38,41)/t24-,27-,31+,32+/m0/s1
InChIKey
MZUDJXJKESXMRZ-NEYZWBGCSA-N
Compound name
N-[(2R)-1-[[(1S)-1-[(2R,3S)-3-[2-(2,4-dimethylpentan-3-ylamino)-2-oxoethyl]oxiran-2-yl]-2-phenylethyl]amino]-3-methyl-3-methylsulfonyl-1-oxobutan-2-yl]-4-oxochromene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

667.2927 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 668.29998 240.9
[M+Na]+ 690.28192 238.8
[M-H]- 666.28542 249.7
[M+NH4]+ 685.32652 233.3
[M+K]+ 706.25586 240.1
[M+H-H2O]+ 650.28996 233.0
[M+HCOO]- 712.29090 246.5
[M+CH3COO]- 726.30655 280.5
[M+Na-2H]- 688.26737 240.4
[M]+ 667.29215 250.7
[M]- 667.29325 250.7
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.