CID 482955

165315-25-3

Structural Information

Molecular Formula
C38H48N6O5S2
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)C5CCC5
InChI
InChI=1S/C38H48N6O5S2/c1-25(2)34(43-37(47)44(3)21-30-23-50-36(41-30)28-15-10-16-28)35(46)40-29(17-26-11-6-4-7-12-26)19-33(45)32(18-27-13-8-5-9-14-27)42-38(48)49-22-31-20-39-24-51-31/h4-9,11-14,20,23-25,28-29,32-34,45H,10,15-19,21-22H2,1-3H3,(H,40,46)(H,42,48)(H,43,47)/t29-,32-,33-,34-/m0/s1
InChIKey
VEQSNAHUMJGIOG-UYDQTSAYSA-N
Compound name
1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-5-[[(2S)-2-[[(2-cyclobutyl-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

40
Patents

732.31274 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 733.32002 271.4
[M+Na]+ 755.30196 259.6
[M-H]- 731.30546 279.7
[M+NH4]+ 750.34656 260.0
[M+K]+ 771.27590 262.7
[M+H-H2O]+ 715.31000 252.5
[M+HCOO]- 777.31094 274.2
[M+CH3COO]- 791.32659 284.3
[M+Na-2H]- 753.28741 262.4
[M]+ 732.31219 281.7
[M]- 732.31329 281.7
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