CID 461208

Schembl7332597

Structural Information

Molecular Formula
C35H41N5O6S
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C[C@@H]([C@H](CC2=CC=CC=C2)NC(=O)OCC3=CN=CS3)O)NC(=O)OCC4=CC=CC=N4
InChI
InChI=1S/C35H41N5O6S/c1-24(2)32(40-35(44)45-21-27-15-9-10-16-37-27)33(42)38-28(17-25-11-5-3-6-12-25)19-31(41)30(18-26-13-7-4-8-14-26)39-34(43)46-22-29-20-36-23-47-29/h3-16,20,23-24,28,30-32,41H,17-19,21-22H2,1-2H3,(H,38,42)(H,39,43)(H,40,44)/t28-,30-,31-,32-/m0/s1
InChIKey
CRROWNPCQUJQGS-MCEBTLFFSA-N
Compound name
pyridin-2-ylmethyl N-[(2S)-1-[[(2S,4S,5S)-4-hydroxy-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

17
Patents

659.2778 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 660.28508 248.5
[M+Na]+ 682.26702 241.7
[M-H]- 658.27052 254.8
[M+NH4]+ 677.31162 244.0
[M+K]+ 698.24096 240.1
[M+H-H2O]+ 642.27506 236.7
[M+HCOO]- 704.27600 257.1
[M+CH3COO]- 718.29165 269.7
[M+Na-2H]- 680.25247 244.0
[M]+ 659.27725 250.8
[M]- 659.27835 250.8
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

patents stripe