CID 465744

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

Structural Information

Molecular Formula
C38H43N3O8S
SMILES
CC(C)[C@H](C1=CC=CC=C1)NC(=O)C[C@H]2[C@H](O2)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](C(C)(C)S(=O)(=O)C)NC(=O)C4=CC(=O)C5=CC=CC=C5O4
InChI
InChI=1S/C38H43N3O8S/c1-23(2)33(25-16-10-7-11-17-25)40-32(43)22-30-34(49-30)27(20-24-14-8-6-9-15-24)39-37(45)35(38(3,4)50(5,46)47)41-36(44)31-21-28(42)26-18-12-13-19-29(26)48-31/h6-19,21,23,27,30,33-35H,20,22H2,1-5H3,(H,39,45)(H,40,43)(H,41,44)/t27-,30-,33+,34+,35+/m0/s1
InChIKey
NLCKCWMTMXJKCE-BJSPAURNSA-N
Compound name
N-[(2R)-3-methyl-1-[[(1S)-1-[(2R,3S)-3-[2-[[(1R)-2-methyl-1-phenylpropyl]amino]-2-oxoethyl]oxiran-2-yl]-2-phenylethyl]amino]-3-methylsulfonyl-1-oxobutan-2-yl]-4-oxochromene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

701.2771 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 702.28438 245.2
[M+Na]+ 724.26632 242.9
[M-H]- 700.26982 256.4
[M+NH4]+ 719.31092 235.6
[M+K]+ 740.24026 244.2
[M+H-H2O]+ 684.27436 236.2
[M+HCOO]- 746.27530 252.1
[M+CH3COO]- 760.29095 284.0
[M+Na-2H]- 722.25177 246.8
[M]+ 701.27655 253.5
[M]- 701.27765 253.5
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.