CID 482953

165315-23-1

Structural Information

Molecular Formula
C36H45N5O5S2
SMILES
CC(C)C1=NC(=CS1)CC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC2=CC=CC=C2)C[C@@H]([C@H](CC3=CC=CC=C3)NC(=O)OCC4=CN=CS4)O
InChI
InChI=1S/C36H45N5O5S2/c1-23(2)33(41-32(43)18-28-21-47-35(39-28)24(3)4)34(44)38-27(15-25-11-7-5-8-12-25)17-31(42)30(16-26-13-9-6-10-14-26)40-36(45)46-20-29-19-37-22-48-29/h5-14,19,21-24,27,30-31,33,42H,15-18,20H2,1-4H3,(H,38,44)(H,40,45)(H,41,43)/t27-,30-,31-,33-/m0/s1
InChIKey
LCUVJTNVNMLLCZ-UDRKEFQJSA-N
Compound name
1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[[(2S)-3-methyl-2-[[2-(2-propan-2-yl-1,3-thiazol-4-yl)acetyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

36
Patents

691.2862 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 692.29348 257.8
[M+Na]+ 714.27542 252.5
[M-H]- 690.27892 265.0
[M+NH4]+ 709.32002 255.3
[M+K]+ 730.24936 250.0
[M+H-H2O]+ 674.28346 248.8
[M+HCOO]- 736.28440 262.3
[M+CH3COO]- 750.30005 274.5
[M+Na-2H]- 712.26087 250.5
[M]+ 691.28565 263.0
[M]- 691.28675 263.0
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