CID 487024

(2-isopropylthiazol-5-yl)methyl n-[(1s)-1-[[(1s,2r)-3-[(3s,4as,8as)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1h-isoquinolin-2-yl]-1-benzyl-2-hydroxy-propyl]carbamoyl]-2-methyl-propyl]carbamate

Structural Information

Molecular Formula
C37H57N5O5S
SMILES
CC(C)C1=NC=C(S1)COC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](CN3C[C@H]4CCCC[C@H]4C[C@H]3C(=O)NC(C)(C)C)O
InChI
InChI=1S/C37H57N5O5S/c1-23(2)32(40-36(46)47-22-28-19-38-35(48-28)24(3)4)34(45)39-29(17-25-13-9-8-10-14-25)31(43)21-42-20-27-16-12-11-15-26(27)18-30(42)33(44)41-37(5,6)7/h8-10,13-14,19,23-24,26-27,29-32,43H,11-12,15-18,20-22H2,1-7H3,(H,39,45)(H,40,46)(H,41,44)/t26-,27+,29-,30-,31+,32-/m0/s1
InChIKey
ZWUXGZBHMOYCNK-RJFDUGEUSA-N
Compound name
(2-propan-2-yl-1,3-thiazol-5-yl)methyl N-[(2S)-1-[[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

683.408 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 684.41528 256.6
[M+Na]+ 706.39722 247.3
[M-H]- 682.40072 258.6
[M+NH4]+ 701.44182 253.2
[M+K]+ 722.37116 246.8
[M+H-H2O]+ 666.40526 248.1
[M+HCOO]- 728.40620 254.2
[M+CH3COO]- 742.42185 281.9
[M+Na-2H]- 704.38267 247.5
[M]+ 683.40745 254.3
[M]- 683.40855 254.3
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.