CID 6483004

Chembl198998

Structural Information

Molecular Formula
C37H39N3O9
SMILES
COC1=C(C=CC(=C1)CN2[C@@H]([C@@H](CN(N(C2=O)CC3=CC(=C(C=C3)O)OC)C(=O)CCC4=CC5=C(C=C4)OCO5)O)CC6=CC=CC=C6)O
InChI
InChI=1S/C37H39N3O9/c1-46-33-18-26(8-12-29(33)41)20-38-28(16-24-6-4-3-5-7-24)31(43)22-39(36(44)15-11-25-10-14-32-35(17-25)49-23-48-32)40(37(38)45)21-27-9-13-30(42)34(19-27)47-2/h3-10,12-14,17-19,28,31,41-43H,11,15-16,20-23H2,1-2H3/t28-,31-/m1/s1
InChIKey
LABAQTPHGNVXGB-GRKNLSHJSA-N
Compound name
(5R,6R)-1-[3-(1,3-benzodioxol-5-yl)propanoyl]-5-benzyl-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

669.2686 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 670.27588 264.6
[M+Na]+ 692.25782 266.3
[M-H]- 668.26132 275.5
[M+NH4]+ 687.30242 257.5
[M+K]+ 708.23176 269.6
[M+H-H2O]+ 652.26586 251.2
[M+HCOO]- 714.26680 269.3
[M+CH3COO]- 728.28245 266.3
[M+Na-2H]- 690.24327 256.0
[M]+ 669.26805 265.4
[M]- 669.26915 265.4
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.