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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.