CID 5479375

Bdbm877

Structural Information

Molecular Formula
C40H46N2O6
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C[C@@H](CC2=CC=C(C=C2)OCC3=CC=CC=C3)C(=O)N[C@@H]4[C@@H](CC5=CC=CC=C45)O)O
InChI
InChI=1S/C40H46N2O6/c1-40(2,3)48-39(46)41-34(23-27-12-6-4-7-13-27)35(43)25-31(38(45)42-37-33-17-11-10-16-30(33)24-36(37)44)22-28-18-20-32(21-19-28)47-26-29-14-8-5-9-15-29/h4-21,31,34-37,43-44H,22-26H2,1-3H3,(H,41,46)(H,42,45)/t31-,34+,35+,36-,37+/m1/s1
InChIKey
LRRAWJHFJBTJSY-SZNOJMITSA-N
Compound name
tert-butyl N-[(2S,3S,5R)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-6-oxo-1-phenyl-5-[(4-phenylmethoxyphenyl)methyl]hexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

10
Patents

650.3356 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 651.34288 255.1
[M+Na]+ 673.32482 250.0
[M-H]- 649.32832 263.2
[M+NH4]+ 668.36942 254.0
[M+K]+ 689.29876 247.4
[M+H-H2O]+ 633.33286 244.0
[M+HCOO]- 695.33380 265.4
[M+CH3COO]- 709.34945 270.1
[M+Na-2H]- 671.31027 249.8
[M]+ 650.33505 254.8
[M]- 650.33615 254.8
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