CID 514770

(3s,4as,8as)-n-(tert-butyl)-2-[(2s,3r)-2-hydroxy-3-{[(5-methylisoxazol-3-yl)carbonyl]amino}-4-(phenylthio)butanoyl]decahydroisoquinoline-3-carboxamide

Structural Information

Molecular Formula
C29H40N4O5S
SMILES
CC1=CC(=NO1)C(=O)N[C@@H](CSC2=CC=CC=C2)[C@@H](C(=O)N3C[C@H]4CCCC[C@H]4C[C@H]3C(=O)NC(C)(C)C)O
InChI
InChI=1S/C29H40N4O5S/c1-18-14-22(32-38-18)26(35)30-23(17-39-21-12-6-5-7-13-21)25(34)28(37)33-16-20-11-9-8-10-19(20)15-24(33)27(36)31-29(2,3)4/h5-7,12-14,19-20,23-25,34H,8-11,15-17H2,1-4H3,(H,30,35)(H,31,36)/t19-,20+,23-,24-,25-/m0/s1
InChIKey
MGZGOQLQVLHYDM-TYCVKICSSA-N
Compound name
N-[(2R,3S)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-4-oxo-1-phenylsulfanylbutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

556.2719 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 557.27918 230.5
[M+Na]+ 579.26112 227.3
[M-H]- 555.26462 235.0
[M+NH4]+ 574.30572 231.7
[M+K]+ 595.23506 225.7
[M+H-H2O]+ 539.26916 222.0
[M+HCOO]- 601.27010 231.9
[M+CH3COO]- 615.28575 253.1
[M+Na-2H]- 577.24657 225.3
[M]+ 556.27135 228.3
[M]- 556.27245 228.3
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.