CID 3052607

Brn 2190970

Structural Information

Molecular Formula
C26H35NO6
SMILES
CN(CCCOC(=O)C1=CC(=C(C(=C1)OC)OC)OC)CCC2CCC3=C2C=C(C=C3)OC
InChI
InChI=1S/C26H35NO6/c1-27(13-11-19-8-7-18-9-10-21(29-2)17-22(18)19)12-6-14-33-26(28)20-15-23(30-3)25(32-5)24(16-20)31-4/h9-10,15-17,19H,6-8,11-14H2,1-5H3
InChIKey
KKKSUWPXWBJUQP-UHFFFAOYSA-N
Compound name
3-[2-(6-methoxy-2,3-dihydro-1H-inden-1-yl)ethyl-methylamino]propyl 3,4,5-trimethoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

457.24643 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.25371 213.4
[M+Na]+ 480.23565 217.4
[M-H]- 456.23915 221.5
[M+NH4]+ 475.28025 225.1
[M+K]+ 496.20959 216.1
[M+H-H2O]+ 440.24369 204.1
[M+HCOO]- 502.24463 234.2
[M+CH3COO]- 516.26028 241.3
[M+Na-2H]- 478.22110 210.2
[M]+ 457.24588 224.1
[M]- 457.24698 224.1
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.