CID 465743

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

Structural Information

Molecular Formula
C39H45N3O8S
SMILES
CC(C)[C@H](CC1=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/C39H45N3O8S/c1-24(2)28(20-25-14-8-6-9-15-25)40-34(44)23-32-35(50-32)29(21-26-16-10-7-11-17-26)41-38(46)36(39(3,4)51(5,47)48)42-37(45)33-22-30(43)27-18-12-13-19-31(27)49-33/h6-19,22,24,28-29,32,35-36H,20-21,23H2,1-5H3,(H,40,44)(H,41,46)(H,42,45)/t28-,29-,32-,35+,36+/m0/s1
InChIKey
QCURHQBCIFQCEA-JAOGUMJHSA-N
Compound name
N-[(2R)-3-methyl-1-[[(1S)-1-[(2R,3S)-3-[2-[[(2S)-3-methyl-1-phenylbutan-2-yl]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

715.2927 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 716.29998 248.7
[M+Na]+ 738.28192 246.0
[M-H]- 714.28542 259.8
[M+NH4]+ 733.32652 238.6
[M+K]+ 754.25586 247.2
[M+H-H2O]+ 698.28996 239.7
[M+HCOO]- 760.29090 255.3
[M+CH3COO]- 774.30655 286.5
[M+Na-2H]- 736.26737 250.0
[M]+ 715.29215 257.3
[M]- 715.29325 257.3
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.