CID 6483003

Chembl371092

Structural Information

Molecular Formula
C38H43N3O9
SMILES
COC1=C(C=C(C=C1)CCC(=O)N2C[C@H]([C@H](N(C(=O)N2CC3=CC(=C(C=C3)O)OC)CC4=CC(=C(C=C4)O)OC)CC5=CC=CC=C5)O)OC
InChI
InChI=1S/C38H43N3O9/c1-47-33-16-12-26(19-36(33)50-4)13-17-37(45)40-24-32(44)29(18-25-8-6-5-7-9-25)39(22-27-10-14-30(42)34(20-27)48-2)38(46)41(40)23-28-11-15-31(43)35(21-28)49-3/h5-12,14-16,19-21,29,32,42-44H,13,17-18,22-24H2,1-4H3/t29-,32-/m1/s1
InChIKey
ZIYUDIRNOHSCOF-QLWXXVCSSA-N
Compound name
(5R,6R)-5-benzyl-1-[3-(3,4-dimethoxyphenyl)propanoyl]-6-hydroxy-2,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]-1,2,4-triazepan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

685.2999 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 686.30718 270.2
[M+Na]+ 708.28912 271.3
[M-H]- 684.29262 278.6
[M+NH4]+ 703.33372 262.6
[M+K]+ 724.26306 274.6
[M+H-H2O]+ 668.29716 254.8
[M+HCOO]- 730.29810 277.0
[M+CH3COO]- 744.31375 271.1
[M+Na-2H]- 706.27457 261.3
[M]+ 685.29935 272.0
[M]- 685.30045 272.0
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

No patent data available for this compound.