CID 456072

4-[[[3-[3-[[(1,1-dimethylethyl)amino]carbonyl]decahydro-2-isoquinolinyl]-2(s)-hydroxypropyl]amino]carbonyl]-5,5-dimethyl-.alpha.-[(phenylacetyl)amino]-2-thiazolidineacetic acid, methyl ester, [2r-[2.

Structural Information

Molecular Formula
C34H53N5O6S
SMILES
CC1([C@@H](N[C@H](S1)[C@@H](C(=O)OC)NC(=O)CC2=CC=CC=C2)C(=O)NC[C@H](CN3C[C@H]4CCCC[C@H]4C[C@H]3C(=O)NC(C)(C)C)O)C
InChI
InChI=1S/C34H53N5O6S/c1-33(2,3)38-29(42)25-17-22-14-10-11-15-23(22)19-39(25)20-24(40)18-35-30(43)28-34(4,5)46-31(37-28)27(32(44)45-6)36-26(41)16-21-12-8-7-9-13-21/h7-9,12-13,22-25,27-28,31,37,40H,10-11,14-20H2,1-6H3,(H,35,43)(H,36,41)(H,38,42)/t22-,23+,24+,25-,27-,28-,31+/m0/s1
InChIKey
IDYCGGAEUOLTTN-HKGBJBQWSA-N
Compound name
methyl (2R)-2-[(2R,4S)-4-[[(2R)-3-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]carbamoyl]-5,5-dimethyl-1,3-thiazolidin-2-yl]-2-[(2-phenylacetyl)amino]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

659.37164 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 660.37892 247.5
[M+Na]+ 682.36086 239.7
[M-H]- 658.36436 247.9
[M+NH4]+ 677.40546 246.5
[M+K]+ 698.33480 238.8
[M+H-H2O]+ 642.36890 240.7
[M+HCOO]- 704.36984 243.9
[M+CH3COO]- 718.38549 273.8
[M+Na-2H]- 680.34631 241.1
[M]+ 659.37109 242.5
[M]- 659.37219 242.5
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.