CID 482948

165315-18-4

Structural Information

Molecular Formula
C40H54N6O5S2
SMILES
CC(C)C1=NC=C(S1)COC(=O)N[C@@H](CC2=CC=CC=C2)[C@H](C[C@H](CC3=CC=CC=C3)NC(=O)[C@H](C(C)C)NC(=O)N(C)CC4=CSC(=N4)C(C)C)O
InChI
InChI=1S/C40H54N6O5S2/c1-25(2)35(45-39(49)46(7)22-31-24-52-38(43-31)27(5)6)36(48)42-30(18-28-14-10-8-11-15-28)20-34(47)33(19-29-16-12-9-13-17-29)44-40(50)51-23-32-21-41-37(53-32)26(3)4/h8-17,21,24-27,30,33-35,47H,18-20,22-23H2,1-7H3,(H,42,48)(H,44,50)(H,45,49)/t30-,33-,34-,35-/m0/s1
InChIKey
HEZYAFMCCVEPCE-RONNFESSSA-N
Compound name
(2-propan-2-yl-1,3-thiazol-5-yl)methyl N-[(2S,3S,5S)-3-hydroxy-5-[[(2S)-3-methyl-2-[[methyl-[(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

1
References

38
Patents

762.35974 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 763.36702 274.5
[M+Na]+ 785.34896 266.8
[M-H]- 761.35246 282.5
[M+NH4]+ 780.39356 269.6
[M+K]+ 801.32290 266.6
[M+H-H2O]+ 745.35700 265.3
[M+HCOO]- 807.35794 278.0
[M+CH3COO]- 821.37359 293.5
[M+Na-2H]- 783.33441 265.7
[M]+ 762.35919 281.3
[M]- 762.36029 281.3
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