CID 515833

Chembl346120

Structural Information

Molecular Formula
C35H44N6O5S2
SMILES
CC(C)C1=NC(=CS1)CN(C)C(=O)NCCC(=O)N[C@@H](CC2=CC=CC=C2)[C@H](C[C@H](CC3=CC=CC=C3)NC(=O)OCC4=CN=CS4)O
InChI
InChI=1S/C35H44N6O5S2/c1-24(2)33-38-28(22-47-33)20-41(3)34(44)37-15-14-32(43)40-30(17-26-12-8-5-9-13-26)31(42)18-27(16-25-10-6-4-7-11-25)39-35(45)46-21-29-19-36-23-48-29/h4-13,19,22-24,27,30-31,42H,14-18,20-21H2,1-3H3,(H,37,44)(H,39,45)(H,40,43)/t27-,30-,31-/m0/s1
InChIKey
VGGVCHNYGPQJAN-NAYUSWPISA-N
Compound name
1,3-thiazol-5-ylmethyl N-[(2S,4S,5S)-4-hydroxy-5-[3-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoylamino]-1,6-diphenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

692.28143 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 693.28871 256.8
[M+Na]+ 715.27065 251.8
[M-H]- 691.27415 265.3
[M+NH4]+ 710.31525 254.7
[M+K]+ 731.24459 249.6
[M+H-H2O]+ 675.27869 246.9
[M+HCOO]- 737.27963 264.8
[M+CH3COO]- 751.29528 277.4
[M+Na-2H]- 713.25610 252.2
[M]+ 692.28088 262.9
[M]- 692.28198 262.9
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.