CID 466599

Bdbm190

Structural Information

Molecular Formula
C32H35N3O5
SMILES
C1[C@H]([C@H](N(C(=O)N(N1CC2=COC=C2)CC3=CC=C(C=C3)CO)CC4=CC=C(C=C4)CO)CC5=CC=CC=C5)O
InChI
InChI=1S/C32H35N3O5/c36-21-27-10-6-25(7-11-27)18-34-30(16-24-4-2-1-3-5-24)31(38)20-33(17-29-14-15-40-23-29)35(32(34)39)19-26-8-12-28(22-37)13-9-26/h1-15,23,30-31,36-38H,16-22H2/t30-,31-/m1/s1
InChIKey
FVXGZVWGOFVUIM-FIRIVFDPSA-N
Compound name
(5R,6R)-5-benzyl-1-(furan-3-ylmethyl)-6-hydroxy-2,4-bis[[4-(hydroxymethyl)phenyl]methyl]-1,2,4-triazepan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

541.2577 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 542.26498 237.4
[M+Na]+ 564.24692 240.0
[M-H]- 540.25042 246.5
[M+NH4]+ 559.29152 235.8
[M+K]+ 580.22086 238.4
[M+H-H2O]+ 524.25496 224.1
[M+HCOO]- 586.25590 246.9
[M+CH3COO]- 600.27155 241.1
[M+Na-2H]- 562.23237 231.0
[M]+ 541.25715 233.6
[M]- 541.25825 233.6
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.