CID 482933

165315-02-6

Structural Information

Molecular Formula
C37H46N6O7S2
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C[C@H](CC2=CC=CC=C2)NC(=O)OCC3=CN=CS3)O)NC(=O)OCC4=CSC(=N4)N5CCOCC5
InChI
InChI=1S/C37H46N6O7S2/c1-25(2)33(42-37(47)49-21-29-23-51-35(39-29)43-13-15-48-16-14-43)34(45)41-31(18-27-11-7-4-8-12-27)32(44)19-28(17-26-9-5-3-6-10-26)40-36(46)50-22-30-20-38-24-52-30/h3-12,20,23-25,28,31-33,44H,13-19,21-22H2,1-2H3,(H,40,46)(H,41,45)(H,42,47)/t28-,31-,32-,33-/m0/s1
InChIKey
QKXDEGQBWWEGAJ-XGKFQTDJSA-N
Compound name
(2-morpholin-4-yl-1,3-thiazol-4-yl)methyl N-[(2S)-1-[[(2S,3S,5S)-3-hydroxy-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

58
Patents

750.2869 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 751.29418 254.3
[M+Na]+ 773.27612 246.9
[M-H]- 749.27962 263.1
[M+NH4]+ 768.32072 246.3
[M+K]+ 789.25006 247.0
[M+H-H2O]+ 733.28416 245.6
[M+HCOO]- 795.28510 255.9
[M+CH3COO]- 809.30075 280.3
[M+Na-2H]- 771.26157 250.0
[M]+ 750.28635 257.4
[M]- 750.28745 257.4
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