CID 459705

Schembl562475

Structural Information

Molecular Formula
C38H50N6O5
SMILES
CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@H]([C@H](CC3=CC=CC=C3)NC(=O)C[C@@H](C(=O)N)NC(=O)C4=NC5=CC=CC=C5C=C4)O
InChI
InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-34(46)21-31(35(39)47)42-36(48)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,47)(H,41,46)(H,42,48)(H,43,49)/t26-,27+,30-,31-,32-,33+/m0/s1
InChIKey
PGRJGTIQQBRXJV-UGJKXSETSA-N
Compound name
(2S)-N'-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

670.3843 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 671.39158 246.7
[M+Na]+ 693.37352 238.0
[M-H]- 669.37702 248.7
[M+NH4]+ 688.41812 241.0
[M+K]+ 709.34746 236.8
[M+H-H2O]+ 653.38156 235.2
[M+HCOO]- 715.38250 248.7
[M+CH3COO]- 729.39815 284.7
[M+Na-2H]- 691.35897 243.5
[M]+ 670.38375 238.1
[M]- 670.38485 238.1
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

patents stripe