CID 5479364

Chembl49544

Structural Information

Molecular Formula
C40H53N3O6
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C[C@@H](CC2=CC=C(C=C2)CCCN3CCOCC3)C(=O)N[C@@H]4[C@@H](CC5=CC=CC=C45)O)O
InChI
InChI=1S/C40H53N3O6/c1-40(2,3)49-39(47)41-34(25-29-10-5-4-6-11-29)35(44)27-32(38(46)42-37-33-14-8-7-13-31(33)26-36(37)45)24-30-17-15-28(16-18-30)12-9-19-43-20-22-48-23-21-43/h4-8,10-11,13-18,32,34-37,44-45H,9,12,19-27H2,1-3H3,(H,41,47)(H,42,46)/t32-,34+,35+,36-,37+/m1/s1
InChIKey
GTKXWDRHECRXIZ-VCPMIQRASA-N
Compound name
tert-butyl N-[(2S,3S,5R)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-[[4-(3-morpholin-4-ylpropyl)phenyl]methyl]-6-oxo-1-phenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

671.39343 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 672.40071 259.2
[M+Na]+ 694.38265 251.6
[M-H]- 670.38615 265.5
[M+NH4]+ 689.42725 254.5
[M+K]+ 710.35659 249.9
[M+H-H2O]+ 654.39069 247.8
[M+HCOO]- 716.39163 263.3
[M+CH3COO]- 730.40728 274.7
[M+Na-2H]- 692.36810 252.2
[M]+ 671.39288 256.0
[M]- 671.39398 256.0
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