CID 6482993

Chembl370853

Structural Information

Molecular Formula
C33H40N4O7
SMILES
COC1=C(C=CC(=C1)CN2[C@@H]([C@@H](CN(N(C2=O)CC3=CC(=C(C=C3)O)OC)C(=O)CN4CCCC4)O)CC5=CC=CC=C5)O
InChI
InChI=1S/C33H40N4O7/c1-43-30-17-24(10-12-27(30)38)19-35-26(16-23-8-4-3-5-9-23)29(40)21-36(32(41)22-34-14-6-7-15-34)37(33(35)42)20-25-11-13-28(39)31(18-25)44-2/h3-5,8-13,17-18,26,29,38-40H,6-7,14-16,19-22H2,1-2H3/t26-,29-/m1/s1
InChIKey
BSMRZSCNJDHFBT-GGXMVOPNSA-N
Compound name
(5R,6R)-5-benzyl-6-hydroxy-2,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]-1-(2-pyrrolidin-1-ylacetyl)-1,2,4-triazepan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

604.2897 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 605.29698 249.0
[M+Na]+ 627.27892 249.8
[M-H]- 603.28242 256.4
[M+NH4]+ 622.32352 244.9
[M+K]+ 643.25286 249.9
[M+H-H2O]+ 587.28696 234.6
[M+HCOO]- 649.28790 254.6
[M+CH3COO]- 663.30355 254.2
[M+Na-2H]- 625.26437 238.9
[M]+ 604.28915 245.0
[M]- 604.29025 245.0
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.