CID 471403

(2s)-n-[(1s,2r)-3-[2-(tert-butylcarbamoyl)phenyl]-2-hydroxy-1-[(4-hydroxyphenyl)methyl]propyl]-2-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)butanediamide

Structural Information

Molecular Formula
C35H43N5O6
SMILES
CC(C)(C)NC(=O)C1=CC=CC=C1C[C@H]([C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](CC(=O)N)NC(=O)C3CC4=CC=CC=C4CN3)O
InChI
InChI=1S/C35H43N5O6/c1-35(2,3)40-32(44)26-11-7-6-9-23(26)18-30(42)27(16-21-12-14-25(41)15-13-21)38-34(46)29(19-31(36)43)39-33(45)28-17-22-8-4-5-10-24(22)20-37-28/h4-15,27-30,37,41-42H,16-20H2,1-3H3,(H2,36,43)(H,38,46)(H,39,45)(H,40,44)/t27-,28?,29-,30+/m0/s1
InChIKey
IDBREMOGBWAFCP-PNOBFKRHSA-N
Compound name
(2S)-N-[(2S,3R)-4-[2-(tert-butylcarbamoyl)phenyl]-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]-2-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

629.32135 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 630.32863 242.2
[M+Na]+ 652.31057 235.7
[M-H]- 628.31407 244.1
[M+NH4]+ 647.35517 237.8
[M+K]+ 668.28451 234.7
[M+H-H2O]+ 612.31861 231.9
[M+HCOO]- 674.31955 248.5
[M+CH3COO]- 688.33520 273.6
[M+Na-2H]- 650.29602 238.1
[M]+ 629.32080 235.4
[M]- 629.32190 235.4
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.