CID 489372

Chembl2114445

Structural Information

Molecular Formula
C40H58N6O4
SMILES
CC[C@H](C)[C@@H](C(=O)NCC1=NC2=CC=CC=C2N1)NC(=O)[C@H](CC3=CC=CC=C3)C[C@H](CN4C[C@H]5CCCC[C@H]5C[C@H]4C(=O)NC(C)(C)C)O
InChI
InChI=1S/C40H58N6O4/c1-6-26(2)36(39(50)41-23-35-42-32-18-12-13-19-33(32)43-35)44-37(48)30(20-27-14-8-7-9-15-27)21-31(47)25-46-24-29-17-11-10-16-28(29)22-34(46)38(49)45-40(3,4)5/h7-9,12-15,18-19,26,28-31,34,36,47H,6,10-11,16-17,20-25H2,1-5H3,(H,41,50)(H,42,43)(H,44,48)(H,45,49)/t26-,28-,29+,30+,31+,34-,36-/m0/s1
InChIKey
FURDJWVBJDISJQ-AVGMXXAGSA-N
Compound name
(3S,4aS,8aS)-2-[(2R,4R)-5-[[(2S,3S)-1-(1H-benzimidazol-2-ylmethylamino)-3-methyl-1-oxopentan-2-yl]amino]-4-benzyl-2-hydroxy-5-oxopentyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

686.45197 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 687.45925 257.0
[M+Na]+ 709.44119 248.3
[M-H]- 685.44469 258.1
[M+NH4]+ 704.48579 251.6
[M+K]+ 725.41513 245.2
[M+H-H2O]+ 669.44923 246.2
[M+HCOO]- 731.45017 257.2
[M+CH3COO]- 745.46582 282.9
[M+Na-2H]- 707.42664 250.5
[M]+ 686.45142 250.9
[M]- 686.45252 250.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.