CID 3074362

156809-19-7

Structural Information

Molecular Formula
C31H34N2O9
SMILES
CC1=CC=CC=C1OC(=O)C2=CC(=C(C(=C2C3=C(C=CC4=C3OCO4)C(=O)N5CCN(CC5)CCO)OC)OC)OC
InChI
InChI=1S/C31H34N2O9/c1-19-7-5-6-8-22(19)42-31(36)21-17-24(37-2)28(38-3)29(39-4)26(21)25-20(9-10-23-27(25)41-18-40-23)30(35)33-13-11-32(12-14-33)15-16-34/h5-10,17,34H,11-16,18H2,1-4H3
InChIKey
LWIJZLACHORBTR-UHFFFAOYSA-N
Compound name
(2-methylphenyl) 2-[5-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-1,3-benzodioxol-4-yl]-3,4,5-trimethoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

578.22644 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 579.23372 238.8
[M+Na]+ 601.21566 250.7
[M+NH4]+ 596.26026 241.2
[M+K]+ 617.18960 248.5
[M-H]- 577.21916 245.4
[M+Na-2H]- 599.20111 241.0
[M]+ 578.22589 242.1
[M]- 578.22699 242.1
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.