CID 40735

53335-20-9

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]+ 395.254046 197.8
[M+Na]+ 417.235988 199.9
[M-H]- 393.239494 197.7
[M+NH4]+ 412.280593 204.7
[M+K]+ 433.209928 197.4
[M+H-H2O]+ 377.244030 188.4
[M+HCOO]- 439.244971 207.9
[M+CH3COO]- 453.260621 220.9
[M+Na-2H]- 415.221436 192.4
[M]+ 394.24622142 198.5
[M]- 394.24731858 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.