CID 482963

165315-33-3

Structural Information

Molecular Formula
C40H52N6O5S2
SMILES
CCN(CC1=CSC(=N1)C2CCCC2)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC3=CC=CC=C3)C[C@@H]([C@H](CC4=CC=CC=C4)NC(=O)OCC5=CN=CS5)O
InChI
InChI=1S/C40H52N6O5S2/c1-4-46(23-32-25-52-38(43-32)30-17-11-12-18-30)39(49)45-36(27(2)3)37(48)42-31(19-28-13-7-5-8-14-28)21-35(47)34(20-29-15-9-6-10-16-29)44-40(50)51-24-33-22-41-26-53-33/h5-10,13-16,22,25-27,30-31,34-36,47H,4,11-12,17-21,23-24H2,1-3H3,(H,42,48)(H,44,50)(H,45,49)/t31-,34-,35-,36-/m0/s1
InChIKey
FQUCVUSATYMWLJ-SNZVYYTPSA-N
Compound name
1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-5-[[(2S)-2-[[(2-cyclopentyl-1,3-thiazol-4-yl)methyl-ethylcarbamoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

38
Patents

760.34406 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 761.35134 266.0
[M+Na]+ 783.33328 257.9
[M-H]- 759.33678 277.3
[M+NH4]+ 778.37788 262.8
[M+K]+ 799.30722 257.8
[M+H-H2O]+ 743.34132 258.0
[M+HCOO]- 805.34226 271.6
[M+CH3COO]- 819.35791 287.2
[M+Na-2H]- 781.31873 258.4
[M]+ 760.34351 270.1
[M]- 760.34461 270.1
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

patents stripe