CID 482954

165315-24-2

Structural Information

Molecular Formula
C37H46N6O5S2
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C[C@@H]([C@H](CC2=CC=CC=C2)NC(=O)OCC3=CN=CS3)O)NC(=O)N(C)CC4=CSC(=N4)C5CC5
InChI
InChI=1S/C37H46N6O5S2/c1-24(2)33(42-36(46)43(3)20-29-22-49-35(40-29)27-14-15-27)34(45)39-28(16-25-10-6-4-7-11-25)18-32(44)31(17-26-12-8-5-9-13-26)41-37(47)48-21-30-19-38-23-50-30/h4-13,19,22-24,27-28,31-33,44H,14-18,20-21H2,1-3H3,(H,39,45)(H,41,47)(H,42,46)/t28-,31-,32-,33-/m0/s1
InChIKey
SGKISNUYKPQMNU-XGKFQTDJSA-N
Compound name
1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-5-[[(2S)-2-[[(2-cyclopropyl-1,3-thiazol-4-yl)methyl-methylcarbamoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

35
Patents

718.2971 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 719.30438 236.8
[M+Na]+ 741.28632 232.4
[M-H]- 717.28982 247.5
[M+NH4]+ 736.33092 230.1
[M+K]+ 757.26026 229.4
[M+H-H2O]+ 701.29436 230.2
[M+HCOO]- 763.29530 245.3
[M+CH3COO]- 777.31095 280.6
[M+Na-2H]- 739.27177 233.6
[M]+ 718.29655 244.6
[M]- 718.29765 244.6
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