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 190.4
[M+Na]+ 387.22542 193.7
[M-H]- 363.22892 192.0
[M+NH4]+ 382.27002 199.5
[M+K]+ 403.19936 191.4
[M+H-H2O]+ 347.23346 181.2
[M+HCOO]- 409.23440 202.3
[M+CH3COO]- 423.25005 218.1
[M+Na-2H]- 385.21087 185.9
[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.