CID 6483000

Chembl381875

Structural Information

Molecular Formula
C37H41N3O7
SMILES
COC1=C(C=CC(=C1)CN2[C@@H]([C@@H](CN(N(C2=O)CC3=CC(=C(C=C3)O)OC)C(=O)CCCC4=CC=CC=C4)O)CC5=CC=CC=C5)O
InChI
InChI=1S/C37H41N3O7/c1-46-34-21-28(16-18-31(34)41)23-38-30(20-27-12-7-4-8-13-27)33(43)25-39(36(44)15-9-14-26-10-5-3-6-11-26)40(37(38)45)24-29-17-19-32(42)35(22-29)47-2/h3-8,10-13,16-19,21-22,30,33,41-43H,9,14-15,20,23-25H2,1-2H3/t30-,33-/m1/s1
InChIKey
GEJKDQIJJGUFLV-LXANVCGNSA-N
Compound name
(5R,6R)-5-benzyl-6-hydroxy-2,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]-1-(4-phenylbutanoyl)-1,2,4-triazepan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

639.29443 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 640.30171 261.5
[M+Na]+ 662.28365 262.5
[M-H]- 638.28715 269.3
[M+NH4]+ 657.32825 255.4
[M+K]+ 678.25759 263.0
[M+H-H2O]+ 622.29169 246.4
[M+HCOO]- 684.29263 268.5
[M+CH3COO]- 698.30828 261.7
[M+Na-2H]- 660.26910 253.7
[M]+ 639.29388 259.6
[M]- 639.29498 259.6
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.