CID 462286

Bdbm9623

Structural Information

Molecular Formula
C34H40N4O5S2
SMILES
CC(C)(C)NC(=O)C1=CC=CC=C1C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@@H](CSC3=NC4=CC=CC=C4C=C3)NS(=O)(=O)C)O
InChI
InChI=1S/C34H40N4O5S2/c1-34(2,3)37-32(40)26-16-10-8-15-25(26)21-30(39)28(20-23-12-6-5-7-13-23)36-33(41)29(38-45(4,42)43)22-44-31-19-18-24-14-9-11-17-27(24)35-31/h5-19,28-30,38-39H,20-22H2,1-4H3,(H,36,41)(H,37,40)/t28-,29+,30+/m0/s1
InChIKey
WZDMQPLNBIKFPH-FRXPANAUSA-N
Compound name
N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[[(2S)-2-(methanesulfonamido)-3-quinolin-2-ylsulfanylpropanoyl]amino]-4-phenylbutyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

648.244 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 649.25128 244.2
[M+Na]+ 671.23322 241.0
[M-H]- 647.23672 247.8
[M+NH4]+ 666.27782 241.7
[M+K]+ 687.20716 236.0
[M+H-H2O]+ 631.24126 234.0
[M+HCOO]- 693.24220 246.2
[M+CH3COO]- 707.25785 269.2
[M+Na-2H]- 669.21867 247.7
[M]+ 648.24345 246.3
[M]- 648.24455 246.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.