CID 471214

[2r-(2r*,3s*,6s*)]-n-t-butyl-2-(2-hydroxy-3-phenylmethyl-4-aza-5-oxo-6-(1-methylpropyl)- 6-(n-quinolin-2-ylmethoxycarbonylamino)hexyl)benzamide

Structural Information

Molecular Formula
C38H46N4O5
SMILES
CCC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CC2=CC=CC=C2C(=O)NC(C)(C)C)O)NC(=O)OCC3=NC4=CC=CC=C4C=C3
InChI
InChI=1S/C38H46N4O5/c1-6-25(2)34(41-37(46)47-24-29-21-20-27-16-11-13-19-31(27)39-29)36(45)40-32(22-26-14-8-7-9-15-26)33(43)23-28-17-10-12-18-30(28)35(44)42-38(3,4)5/h7-21,25,32-34,43H,6,22-24H2,1-5H3,(H,40,45)(H,41,46)(H,42,44)/t25?,32-,33+,34-/m0/s1
InChIKey
XQFLWVLYFSYXFC-RYLQOEMNSA-N
Compound name
quinolin-2-ylmethyl N-[(2S)-1-[[(2S,3R)-4-[2-(tert-butylcarbamoyl)phenyl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

638.3468 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 639.35408 253.9
[M+Na]+ 661.33602 248.7
[M-H]- 637.33952 258.7
[M+NH4]+ 656.38062 250.8
[M+K]+ 677.30996 246.8
[M+H-H2O]+ 621.34406 241.8
[M+HCOO]- 683.34500 263.8
[M+CH3COO]- 697.36065 275.1
[M+Na-2H]- 659.32147 250.6
[M]+ 638.34625 254.1
[M]- 638.34735 254.1
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.