CID 213338

26180-71-2

Structural Information

Molecular Formula
C39H47N3O10
SMILES
CC1=C(C(=CC=C1)C)NC(=O)CN2CCN(CC2)CC(CC3=C(C4=C(C(=C(C=C4)OC)OC)OC3=O)C)OC(=O)C5=CC(=C(C(=C5)OC)OC)OC
InChI
InChI=1S/C39H47N3O10/c1-23-10-9-11-24(2)34(23)40-33(43)22-42-16-14-41(15-17-42)21-27(51-38(44)26-18-31(47-5)36(49-7)32(19-26)48-6)20-29-25(3)28-12-13-30(46-4)37(50-8)35(28)52-39(29)45/h9-13,18-19,27H,14-17,20-22H2,1-8H3,(H,40,43)
InChIKey
GQLXRJLBHKJDDS-UHFFFAOYSA-N
Compound name
[1-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)-3-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]propan-2-yl] 3,4,5-trimethoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

717.3262 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 718.33348 276.0
[M+Na]+ 740.31542 277.1
[M-H]- 716.31892 286.1
[M+NH4]+ 735.36002 268.9
[M+K]+ 756.28936 278.3
[M+H-H2O]+ 700.32346 260.0
[M+HCOO]- 762.32440 284.6
[M+CH3COO]- 776.34005 291.3
[M+Na-2H]- 738.30087 268.2
[M]+ 717.32565 286.6
[M]- 717.32675 286.6
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.