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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.