CID 465762

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

Structural Information

Molecular Formula
C35H44N4O6S
SMILES
CC(C)C(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=CN=CC=C4
InChI
InChI=1S/C35H44N4O6S/c1-23(2)27(19-24-13-8-6-9-14-24)37-30(40)21-29-31(45-29)28(20-25-15-10-7-11-16-25)38-34(42)32(35(3,4)46(5,43)44)39-33(41)26-17-12-18-36-22-26/h6-18,22-23,27-29,31-32H,19-21H2,1-5H3,(H,37,40)(H,38,42)(H,39,41)/t27?,28-,29-,31+,32+/m0/s1
InChIKey
CFMKXXLNTMVQFE-NOXWWCNXSA-N
Compound name
N-[(2R)-3-methyl-1-[[(1S)-1-[(2R,3S)-3-[2-[(3-methyl-1-phenylbutan-2-yl)amino]-2-oxoethyl]oxiran-2-yl]-2-phenylethyl]amino]-3-methylsulfonyl-1-oxobutan-2-yl]pyridine-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

648.29816 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 649.30544 236.4
[M+Na]+ 671.28738 233.3
[M-H]- 647.29088 245.3
[M+NH4]+ 666.33198 228.1
[M+K]+ 687.26132 231.6
[M+H-H2O]+ 631.29542 227.0
[M+HCOO]- 693.29636 244.5
[M+CH3COO]- 707.31201 273.3
[M+Na-2H]- 669.27283 236.1
[M]+ 648.29761 242.2
[M]- 648.29871 242.2
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.