CID 468407

(2s)-2-(4a,5,6,7,8,8a-hexahydronaphthalene-2-carbonylamino)-n-[(1s,2r)-1-benzyl-3-[2-(tert-butylcarbamoyl)phenyl]-2-hydroxy-propyl]butanediamide

Structural Information

Molecular Formula
C36H46N4O5
SMILES
CC(C)(C)NC(=O)C1=CC=CC=C1C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)NC(=O)C3=CC4CCCCC4C=C3)O
InChI
InChI=1S/C36H46N4O5/c1-36(2,3)40-34(44)28-16-10-9-15-26(28)21-31(41)29(19-23-11-5-4-6-12-23)38-35(45)30(22-32(37)42)39-33(43)27-18-17-24-13-7-8-14-25(24)20-27/h4-6,9-12,15-18,20,24-25,29-31,41H,7-8,13-14,19,21-22H2,1-3H3,(H2,37,42)(H,38,45)(H,39,43)(H,40,44)/t24?,25?,29-,30-,31+/m0/s1
InChIKey
KOAJFFATRKENBQ-XRCCVWBYSA-N
Compound name
(2S)-2-(4a,5,6,7,8,8a-hexahydronaphthalene-2-carbonylamino)-N-[(2S,3R)-4-[2-(tert-butylcarbamoyl)phenyl]-3-hydroxy-1-phenylbutan-2-yl]butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

614.3468 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 615.35408 242.9
[M+Na]+ 637.33602 235.4
[M-H]- 613.33952 247.2
[M+NH4]+ 632.38062 241.4
[M+K]+ 653.30996 234.3
[M+H-H2O]+ 597.34406 232.4
[M+HCOO]- 659.34500 251.3
[M+CH3COO]- 673.36065 273.9
[M+Na-2H]- 635.32147 237.5
[M]+ 614.34625 236.1
[M]- 614.34735 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.