CID 5479380

Bdbm884

Structural Information

Molecular Formula
C40H53N3O7
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C[C@@H](CC2=CC=C(C=C2)OCCCN3CCOCC3)C(=O)N[C@@H]4[C@@H](CC5=CC=CC=C45)O)O
InChI
InChI=1S/C40H53N3O7/c1-40(2,3)50-39(47)41-34(25-28-10-5-4-6-11-28)35(44)27-31(38(46)42-37-33-13-8-7-12-30(33)26-36(37)45)24-29-14-16-32(17-15-29)49-21-9-18-43-19-22-48-23-20-43/h4-8,10-17,31,34-37,44-45H,9,18-27H2,1-3H3,(H,41,47)(H,42,46)/t31-,34+,35+,36-,37+/m1/s1
InChIKey
LFHRZDUCVKDMRO-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]-5-[[4-(3-morpholin-4-ylpropoxy)phenyl]methyl]-6-oxo-1-phenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

687.38837 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 688.39565 260.4
[M+Na]+ 710.37759 252.3
[M-H]- 686.38109 266.6
[M+NH4]+ 705.42219 254.9
[M+K]+ 726.35153 251.8
[M+H-H2O]+ 670.38563 248.8
[M+HCOO]- 732.38657 264.6
[M+CH3COO]- 746.40222 276.8
[M+Na-2H]- 708.36304 253.9
[M]+ 687.38782 258.5
[M]- 687.38892 258.5
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