CID 5279256

(3s,4as,8as)-n-tert-butyl-2-[(2r,3r)-4-(4-fluorophenyl)sulfanyl-2-hydroxy-3-[(3-hydroxy-2-methyl-benzoyl)amino]butyl]-3,4,4a,5,6,7,8,8a-octahydro-1h-isoquinoline-3-carboxamide

Structural Information

Molecular Formula
C32H44FN3O4S
SMILES
CC1=C(C=CC=C1O)C(=O)N[C@@H](CSC2=CC=C(C=C2)F)[C@@H](CN3C[C@H]4CCCC[C@H]4C[C@H]3C(=O)NC(C)(C)C)O
InChI
InChI=1S/C32H44FN3O4S/c1-20-25(10-7-11-28(20)37)30(39)34-26(19-41-24-14-12-23(33)13-15-24)29(38)18-36-17-22-9-6-5-8-21(22)16-27(36)31(40)35-32(2,3)4/h7,10-15,21-22,26-27,29,37-38H,5-6,8-9,16-19H2,1-4H3,(H,34,39)(H,35,40)/t21-,22+,26-,27-,29+/m0/s1
InChIKey
SASROKQTDPLENX-ZXWFFDHYSA-N
Compound name
(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-4-(4-fluorophenyl)sulfanyl-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]butyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

585.30365 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 586.31093 236.7
[M+Na]+ 608.29287 233.2
[M-H]- 584.29637 238.0
[M+NH4]+ 603.33747 236.9
[M+K]+ 624.26681 228.3
[M+H-H2O]+ 568.30091 226.3
[M+HCOO]- 630.30185 235.9
[M+CH3COO]- 644.31750 260.3
[M+Na-2H]- 606.27832 230.5
[M]+ 585.30310 231.3
[M]- 585.30420 231.3
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

patents stripe