CID 466715

Schembl7401195

Structural Information

Molecular Formula
C31H35N3O5
SMILES
C1CCC(C1)C(=O)N2C[C@H]([C@H](N(C(=O)N2CC3=CC=C(C=C3)O)CC4=CC=C(C=C4)O)CC5=CC=CC=C5)O
InChI
InChI=1S/C31H35N3O5/c35-26-14-10-23(11-15-26)19-32-28(18-22-6-2-1-3-7-22)29(37)21-33(30(38)25-8-4-5-9-25)34(31(32)39)20-24-12-16-27(36)17-13-24/h1-3,6-7,10-17,25,28-29,35-37H,4-5,8-9,18-21H2/t28-,29-/m1/s1
InChIKey
AJJUVSPJQDOXBF-FQLXRVMXSA-N
Compound name
(5R,6R)-5-benzyl-1-(cyclopentanecarbonyl)-6-hydroxy-2,4-bis[(4-hydroxyphenyl)methyl]-1,2,4-triazepan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

529.2577 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 530.26498 232.8
[M+Na]+ 552.24692 233.8
[M-H]- 528.25042 241.0
[M+NH4]+ 547.29152 232.7
[M+K]+ 568.22086 231.9
[M+H-H2O]+ 512.25496 220.0
[M+HCOO]- 574.25590 240.2
[M+CH3COO]- 588.27155 235.9
[M+Na-2H]- 550.23237 224.2
[M]+ 529.25715 224.5
[M]- 529.25825 224.5
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.