CID 57003

1,2-benzenediol, 4-(2-(n-propyl-n-(4-(3,4,5-trimethoxybenzoyloxy)butyl)amino)propyl)-

Structural Information

Molecular Formula
C26H37NO7
SMILES
CCCN(CCCCOC(=O)C1=CC(=C(C(=C1)OC)OC)OC)C(C)CC2=CC(=C(C=C2)O)O
InChI
InChI=1S/C26H37NO7/c1-6-11-27(18(2)14-19-9-10-21(28)22(29)15-19)12-7-8-13-34-26(30)20-16-23(31-3)25(33-5)24(17-20)32-4/h9-10,15-18,28-29H,6-8,11-14H2,1-5H3
InChIKey
MTEKJUQZXSIOQR-UHFFFAOYSA-N
Compound name
4-[1-(3,4-dihydroxyphenyl)propan-2-yl-propylamino]butyl 3,4,5-trimethoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

475.257 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 476.26428 217.3
[M+Na]+ 498.24622 220.0
[M-H]- 474.24972 221.8
[M+NH4]+ 493.29082 224.1
[M+K]+ 514.22016 219.1
[M+H-H2O]+ 458.25426 207.3
[M+HCOO]- 520.25520 235.4
[M+CH3COO]- 534.27085 242.1
[M+Na-2H]- 496.23167 212.4
[M]+ 475.25645 227.2
[M]- 475.25755 227.2
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.