CID 465726

N-[(1r)-2-methyl-1-[[(1s)-1-[(2r,3s)-3-[2-[[(1r)-2-methyl-1-phenyl-propyl]amino]-2-oxo-ethyl]oxiran-2-yl]-2-phenyl-ethyl]carbamoyl]-2-methylsulfonyl-propyl]quinoline-2-carboxamide

Structural Information

Molecular Formula
C38H44N4O6S
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=NC5=CC=CC=C5C=C4
InChI
InChI=1S/C38H44N4O6S/c1-24(2)33(27-17-10-7-11-18-27)41-32(43)23-31-34(48-31)30(22-25-14-8-6-9-15-25)40-37(45)35(38(3,4)49(5,46)47)42-36(44)29-21-20-26-16-12-13-19-28(26)39-29/h6-21,24,30-31,33-35H,22-23H2,1-5H3,(H,40,45)(H,41,43)(H,42,44)/t30-,31-,33+,34+,35+/m0/s1
InChIKey
UDZXPXUZLGJZJV-COMYDYTESA-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]quinoline-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

684.29816 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 685.30544 241.7
[M+Na]+ 707.28738 238.8
[M-H]- 683.29088 250.8
[M+NH4]+ 702.33198 232.8
[M+K]+ 723.26132 237.5
[M+H-H2O]+ 667.29542 232.6
[M+HCOO]- 729.29636 248.2
[M+CH3COO]- 743.31201 280.5
[M+Na-2H]- 705.27283 243.2
[M]+ 684.29761 247.5
[M]- 684.29871 247.5
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.