CID 51540

Brn 2792909

Structural Information

Molecular Formula
C23H31NO7
SMILES
CC(C(C1=CC=C(C=C1)O)OC(=O)C2=CC(=C(C(=C2)OC)OC)OC)NCCCCO
InChI
InChI=1S/C23H31NO7/c1-15(24-11-5-6-12-25)21(16-7-9-18(26)10-8-16)31-23(27)17-13-19(28-2)22(30-4)20(14-17)29-3/h7-10,13-15,21,24-26H,5-6,11-12H2,1-4H3
InChIKey
ADMLIHRZBCNHNR-UHFFFAOYSA-N
Compound name
[2-(4-hydroxybutylamino)-1-(4-hydroxyphenyl)propyl] 3,4,5-trimethoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

433.21005 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.21733 204.1
[M+Na]+ 456.19927 206.8
[M-H]- 432.20277 207.4
[M+NH4]+ 451.24387 211.6
[M+K]+ 472.17321 205.6
[M+H-H2O]+ 416.20731 194.6
[M+HCOO]- 478.20825 221.7
[M+CH3COO]- 492.22390 229.9
[M+Na-2H]- 454.18472 201.0
[M]+ 433.20950 210.7
[M]- 433.21060 210.7
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.