CID 489797

2-quinolyl n-[(1s)-3-amino-1-[[(1r,2r)-3-[2-(tert-butylcarbamoyl)phenyl]-2-hydroxy-1-(phenylsulfanylmethyl)propyl]carbamoyl]-3-oxo-propyl]carbamate

Structural Information

Molecular Formula
C35H39N5O6S
SMILES
CC(C)(C)NC(=O)C1=CC=CC=C1C[C@H]([C@H](CSC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)NC(=O)OC3=NC4=CC=CC=C4C=C3)O
InChI
InChI=1S/C35H39N5O6S/c1-35(2,3)40-32(43)25-15-9-7-12-23(25)19-29(41)28(21-47-24-13-5-4-6-14-24)38-33(44)27(20-30(36)42)39-34(45)46-31-18-17-22-11-8-10-16-26(22)37-31/h4-18,27-29,41H,19-21H2,1-3H3,(H2,36,42)(H,38,44)(H,39,45)(H,40,43)/t27-,28-,29+/m0/s1
InChIKey
FPKFBNXJSFXSFI-YTCPBCGMSA-N
Compound name
quinolin-2-yl N-[(2S)-4-amino-1-[[(2R,3R)-4-[2-(tert-butylcarbamoyl)phenyl]-3-hydroxy-1-phenylsulfanylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

657.2621 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 658.26938 248.0
[M+Na]+ 680.25132 242.6
[M-H]- 656.25482 252.0
[M+NH4]+ 675.29592 243.9
[M+K]+ 696.22526 241.1
[M+H-H2O]+ 640.25936 236.9
[M+HCOO]- 702.26030 254.9
[M+CH3COO]- 716.27595 276.5
[M+Na-2H]- 678.23677 247.5
[M]+ 657.26155 248.8
[M]- 657.26265 248.8
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.