CID 515791

Schembl7297163

Structural Information

Molecular Formula
C35H41N5O6S
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C[C@H](CC2=CC=CC=C2)NC(=O)OCC3=CN=CC=C3)O)NC(=O)OCC4=NC=CS4
InChI
InChI=1S/C35H41N5O6S/c1-24(2)32(40-35(44)46-23-31-37-16-17-47-31)33(42)39-29(19-26-12-7-4-8-13-26)30(41)20-28(18-25-10-5-3-6-11-25)38-34(43)45-22-27-14-9-15-36-21-27/h3-17,21,24,28-30,32,41H,18-20,22-23H2,1-2H3,(H,38,43)(H,39,42)(H,40,44)/t28-,29-,30-,32-/m0/s1
InChIKey
STAPWWDAQQBQRD-GKCWTWCASA-N
Compound name
1,3-thiazol-2-ylmethyl N-[(2S)-1-[[(2S,3S,5S)-3-hydroxy-1,6-diphenyl-5-(pyridin-3-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

12
Patents

659.2778 Da
Monoisotopic Mass

5.1
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