CID 5479516

Chembl322577

Structural Information

Molecular Formula
C35H49N3O4
SMILES
CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@H](C[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H]4[C@@H](CC5=CC=CC=C45)O)O
InChI
InChI=1S/C35H49N3O4/c1-35(2,3)37-34(42)30-19-24-13-7-8-15-26(24)21-38(30)22-28(39)18-27(17-23-11-5-4-6-12-23)33(41)36-32-29-16-10-9-14-25(29)20-31(32)40/h4-6,9-12,14,16,24,26-28,30-32,39-40H,7-8,13,15,17-22H2,1-3H3,(H,36,41)(H,37,42)/t24-,26+,27+,28-,30-,31+,32-/m0/s1
InChIKey
ZAAHWJMMDZYDIP-HRLYYARCSA-N
Compound name
(3S,4aS,8aS)-2-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-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

2
References

1
Patents

575.3723 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 576.37958 237.6
[M+Na]+ 598.36152 232.0
[M-H]- 574.36502 241.0
[M+NH4]+ 593.40612 240.0
[M+K]+ 614.33546 227.5
[M+H-H2O]+ 558.36956 228.0
[M+HCOO]- 620.37050 240.4
[M+CH3COO]- 634.38615 259.8
[M+Na-2H]- 596.34697 230.8
[M]+ 575.37175 229.2
[M]- 575.37285 229.2
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

patents stripe