CID 5279253

[3-[[(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-phenyl] dihydrogen phosphate

Structural Information

Molecular Formula
C32H46N3O7P
SMILES
CC1=C(C=CC=C1OP(=O)(O)O)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/C32H46N3O7P/c1-21-25(15-10-16-29(21)42-43(39,40)41)30(37)33-26(17-22-11-6-5-7-12-22)28(36)20-35-19-24-14-9-8-13-23(24)18-27(35)31(38)34-32(2,3)4/h5-7,10-12,15-16,23-24,26-28,36H,8-9,13-14,17-20H2,1-4H3,(H,33,37)(H,34,38)(H2,39,40,41)/t23-,24+,26-,27-,28+/m0/s1
InChIKey
HXXYWDVTMIFQFO-AYASFNNFSA-N
Compound name
[3-[[(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]carbamoyl]-2-methylphenyl] dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

615.3073 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 616.31458 240.8
[M+Na]+ 638.29652 234.8
[M-H]- 614.30002 241.4
[M+NH4]+ 633.34112 238.5
[M+K]+ 654.27046 234.3
[M+H-H2O]+ 598.30456 228.8
[M+HCOO]- 660.30550 248.2
[M+CH3COO]- 674.32115 264.9
[M+Na-2H]- 636.28197 235.2
[M]+ 615.30675 235.0
[M]- 615.30785 235.0
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.