CID 52431

Wv 799

Structural Information

Molecular Formula
C26H36ClNO6
SMILES
CCN(CCOC1=C(C=C(C(=C1)C)OC(=O)C2=CC(=C(C(=C2)OC)OC)OC)C(C)C)CCCl
InChI
InChI=1S/C26H36ClNO6/c1-8-28(10-9-27)11-12-33-22-13-18(4)21(16-20(22)17(2)3)34-26(29)19-14-23(30-5)25(32-7)24(15-19)31-6/h13-17H,8-12H2,1-7H3
InChIKey
YYGUCMUWYFZXBP-UHFFFAOYSA-N
Compound name
[4-[2-[2-chloroethyl(ethyl)amino]ethoxy]-2-methyl-5-propan-2-ylphenyl] 3,4,5-trimethoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

493.2231 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 494.23038 219.2
[M+Na]+ 516.21232 225.0
[M-H]- 492.21582 227.0
[M+NH4]+ 511.25692 228.3
[M+K]+ 532.18626 223.1
[M+H-H2O]+ 476.22036 210.2
[M+HCOO]- 538.22130 235.9
[M+CH3COO]- 552.23695 248.9
[M+Na-2H]- 514.19777 214.2
[M]+ 493.22255 234.4
[M]- 493.22365 234.4
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.