CID 482960

165315-28-6

Structural Information

Molecular Formula
C40H54N6O5S2
SMILES
CC(C)CN(CC1=CSC(=N1)C(C)C)C(=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/C40H54N6O5S2/c1-26(2)21-46(22-32-24-52-38(43-32)28(5)6)39(49)45-36(27(3)4)37(48)42-31(17-29-13-9-7-10-14-29)19-35(47)34(18-30-15-11-8-12-16-30)44-40(50)51-23-33-20-41-25-53-33/h7-16,20,24-28,31,34-36,47H,17-19,21-23H2,1-6H3,(H,42,48)(H,44,50)(H,45,49)/t31-,34-,35-,36-/m0/s1
InChIKey
MDMHJYURPHTYGO-SNZVYYTPSA-N
Compound name
1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[[(2S)-3-methyl-2-[[2-methylpropyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

37
Patents

762.35974 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 763.36702 273.6
[M+Na]+ 785.34896 265.2
[M-H]- 761.35246 281.3
[M+NH4]+ 780.39356 268.5
[M+K]+ 801.32290 264.9
[M+H-H2O]+ 745.35700 264.2
[M+HCOO]- 807.35794 277.1
[M+CH3COO]- 821.37359 292.1
[M+Na-2H]- 783.33441 265.5
[M]+ 762.35919 279.9
[M]- 762.36029 279.9
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.