CID 481795

[s-(r*,r*)]-3,3'-[iminobis(1-hydroxy-2,1-ethanediyl)]-bis[2(1h)-isoquinolinecarboxylic acid], bis(1,1-dimethylethyl) ester

Structural Information

Molecular Formula
C32H45N3O6
SMILES
CC(C)(C)OC(=O)N1CC2=CC=CC=C2C[C@H]1[C@H](CNC[C@@H]([C@@H]3CC4=CC=CC=C4CN3C(=O)OC(C)(C)C)O)O
InChI
InChI=1S/C32H45N3O6/c1-31(2,3)40-29(38)34-19-23-13-9-7-11-21(23)15-25(34)27(36)17-33-18-28(37)26-16-22-12-8-10-14-24(22)20-35(26)30(39)41-32(4,5)6/h7-14,25-28,33,36-37H,15-20H2,1-6H3/t25-,26-,27-,28-/m0/s1
InChIKey
ZITIXPAWFHPNEC-LJWNLINESA-N
Compound name
tert-butyl (3S)-3-[(1S)-1-hydroxy-2-[[(2S)-2-hydroxy-2-[(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]ethyl]amino]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

567.3308 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 568.33808 237.7
[M+Na]+ 590.32002 235.4
[M-H]- 566.32352 237.9
[M+NH4]+ 585.36462 238.4
[M+K]+ 606.29396 233.5
[M+H-H2O]+ 550.32806 228.0
[M+HCOO]- 612.32900 238.8
[M+CH3COO]- 626.34465 254.9
[M+Na-2H]- 588.30547 235.9
[M]+ 567.33025 236.1
[M]- 567.33135 236.1
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.