CID 5279252

[3-[[(1r,2r)-3-[(3s,4as,8as)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1h-isoquinolin-2-yl]-2-hydroxy-1-(phenylsulfanylmethyl)propyl]carbamoyl]-2-methyl-phenyl] dihydrogen phosphate

Structural Information

Molecular Formula
C32H46N3O7PS
SMILES
CC1=C(C=CC=C1OP(=O)(O)O)C(=O)N[C@@H](CSC2=CC=CC=C2)[C@@H](CN3C[C@H]4CCCC[C@H]4C[C@H]3C(=O)NC(C)(C)C)O
InChI
InChI=1S/C32H46N3O7PS/c1-21-25(15-10-16-29(21)42-43(39,40)41)30(37)33-26(20-44-24-13-6-5-7-14-24)28(36)19-35-18-23-12-9-8-11-22(23)17-27(35)31(38)34-32(2,3)4/h5-7,10,13-16,22-23,26-28,36H,8-9,11-12,17-20H2,1-4H3,(H,33,37)(H,34,38)(H2,39,40,41)/t22-,23+,26-,27-,28+/m0/s1
InChIKey
MSQALSGHTPIUGL-VTSHJLIOSA-N
Compound name
[3-[[(2R,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylsulfanylbutan-2-yl]carbamoyl]-2-methylphenyl] dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

647.2794 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 648.28668 240.5
[M+Na]+ 670.26862 233.6
[M-H]- 646.27212 240.1
[M+NH4]+ 665.31322 237.2
[M+K]+ 686.24256 232.5
[M+H-H2O]+ 630.27666 228.9
[M+HCOO]- 692.27760 243.7
[M+CH3COO]- 706.29325 267.8
[M+Na-2H]- 668.25407 236.0
[M]+ 647.27885 236.9
[M]- 647.27995 236.9
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