CID 466711

Chembl198478

Structural Information

Molecular Formula
C30H35N3O5
SMILES
CC(C)CC(=O)N1C[C@H]([C@H](N(C(=O)N1CC2=CC=C(C=C2)O)CC3=CC=C(C=C3)O)CC4=CC=CC=C4)O
InChI
InChI=1S/C30H35N3O5/c1-21(2)16-29(37)32-20-28(36)27(17-22-6-4-3-5-7-22)31(18-23-8-12-25(34)13-9-23)30(38)33(32)19-24-10-14-26(35)15-11-24/h3-15,21,27-28,34-36H,16-20H2,1-2H3/t27-,28-/m1/s1
InChIKey
HWMMFQYMFJOXJG-VSGBNLITSA-N
Compound name
(5R,6R)-5-benzyl-6-hydroxy-2,4-bis[(4-hydroxyphenyl)methyl]-1-(3-methylbutanoyl)-1,2,4-triazepan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

517.2577 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 518.26498 229.6
[M+Na]+ 540.24692 231.7
[M-H]- 516.25042 235.0
[M+NH4]+ 535.29152 228.9
[M+K]+ 556.22086 231.4
[M+H-H2O]+ 500.25496 217.0
[M+HCOO]- 562.25590 237.3
[M+CH3COO]- 576.27155 240.8
[M+Na-2H]- 538.23237 223.2
[M]+ 517.25715 224.8
[M]- 517.25825 224.8
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.