CID 40735

Brn 0574724

Structural Information

Molecular Formula
C21H34N2O5
SMILES
CC1=C(C(=C(C=C1)C(C)C)OCC(CN2CCN(CC2)CCO)O)C(=O)OC
InChI
InChI=1S/C21H34N2O5/c1-15(2)18-6-5-16(3)19(21(26)27-4)20(18)28-14-17(25)13-23-9-7-22(8-10-23)11-12-24/h5-6,15,17,24-25H,7-14H2,1-4H3
InChIKey
ACFSLNOJYWCHEO-UHFFFAOYSA-N
Compound name
methyl 2-[2-hydroxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]-6-methyl-3-propan-2-ylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

394.24677 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.25405 197.8
[M+Na]+ 417.23599 199.9
[M-H]- 393.23949 197.7
[M+NH4]+ 412.28059 204.7
[M+K]+ 433.20993 197.4
[M+H-H2O]+ 377.24403 188.4
[M+HCOO]- 439.24497 207.9
[M+CH3COO]- 453.26062 220.9
[M+Na-2H]- 415.22144 192.4
[M]+ 394.24622 198.5
[M]- 394.24732 198.5
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.