CID 40651

Brn 0564746

Structural Information

Molecular Formula
C20H32N2O4
SMILES
CC1=C(C(=C(C=C1)C(C)C)OCC(CN2CCN(CC2)C)O)C(=O)OC
InChI
InChI=1S/C20H32N2O4/c1-14(2)17-7-6-15(3)18(20(24)25-5)19(17)26-13-16(23)12-22-10-8-21(4)9-11-22/h6-7,14,16,23H,8-13H2,1-5H3
InChIKey
XILVKGHOXYREOY-UHFFFAOYSA-N
Compound name
methyl 2-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]-6-methyl-3-propan-2-ylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

364.2362 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.24348 190.2
[M+Na]+ 387.22542 199.7
[M+NH4]+ 382.27002 194.6
[M+K]+ 403.19936 195.4
[M-H]- 363.22892 190.6
[M+Na-2H]- 385.21087 192.3
[M]+ 364.23565 191.3
[M]- 364.23675 191.3
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.