CID 6482994

Chembl434190

Structural Information

Molecular Formula
C33H41N5O7
SMILES
COC1=C(C=CC(=C1)CN2[C@@H]([C@@H](CN(N(C2=O)CC3=CC(=C(C=C3)O)OC)C(=O)CN4CCNCC4)O)CC5=CC=CC=C5)O
InChI
InChI=1S/C33H41N5O7/c1-44-30-17-24(8-10-27(30)39)19-36-26(16-23-6-4-3-5-7-23)29(41)21-37(32(42)22-35-14-12-34-13-15-35)38(33(36)43)20-25-9-11-28(40)31(18-25)45-2/h3-11,17-18,26,29,34,39-41H,12-16,19-22H2,1-2H3/t26-,29-/m1/s1
InChIKey
AMUIGYCIMWIYEY-GGXMVOPNSA-N
Compound name
(5R,6R)-5-benzyl-6-hydroxy-2,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]-1-(2-piperazin-1-ylacetyl)-1,2,4-triazepan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

619.3006 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 620.30788 255.1
[M+Na]+ 642.28982 255.0
[M-H]- 618.29332 259.1
[M+NH4]+ 637.33442 246.6
[M+K]+ 658.26376 254.7
[M+H-H2O]+ 602.29786 238.7
[M+HCOO]- 664.29880 255.8
[M+CH3COO]- 678.31445 256.0
[M+Na-2H]- 640.27527 246.6
[M]+ 619.30005 247.9
[M]- 619.30115 247.9
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.