CID 484225

(2s)-n-[(1s,2s)-3-[(2s,3as,7as)-2-(tert-butylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1-benzyl-2-hydroxy-3-oxo-propyl]-2-(quinoline-2-carbonylamino)butanediamide

Structural Information

Molecular Formula
C37H46N6O6
SMILES
CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)[C@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC(=O)N)NC(=O)C4=NC5=CC=CC=C5C=C4)O
InChI
InChI=1S/C37H46N6O6/c1-37(2,3)42-35(48)30-20-24-14-8-10-16-29(24)43(30)36(49)32(45)27(19-22-11-5-4-6-12-22)40-34(47)28(21-31(38)44)41-33(46)26-18-17-23-13-7-9-15-25(23)39-26/h4-7,9,11-13,15,17-18,24,27-30,32,45H,8,10,14,16,19-21H2,1-3H3,(H2,38,44)(H,40,47)(H,41,46)(H,42,48)/t24-,27-,28-,29-,30-,32-/m0/s1
InChIKey
QLYRMHYNTJDMCD-KEIDJTHHSA-N
Compound name
(2S)-N-[(2S,3S)-4-[(2S,3aS,7aS)-2-(tert-butylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

670.3479 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 671.35518 245.3
[M+Na]+ 693.33712 237.2
[M-H]- 669.34062 248.9
[M+NH4]+ 688.38172 241.5
[M+K]+ 709.31106 237.5
[M+H-H2O]+ 653.34516 235.7
[M+HCOO]- 715.34610 249.4
[M+CH3COO]- 729.36175 283.1
[M+Na-2H]- 691.32257 268.7
[M]+ 670.34735 238.9
[M]- 670.34845 238.9
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.