CID 3894

Lavendustin a

Structural Information

Molecular Formula
C21H19NO6
SMILES
C1=CC=C(C(=C1)CN(CC2=C(C=CC(=C2)O)O)C3=CC(=C(C=C3)O)C(=O)O)O
InChI
InChI=1S/C21H19NO6/c23-16-6-8-19(25)14(9-16)12-22(11-13-3-1-2-4-18(13)24)15-5-7-20(26)17(10-15)21(27)28/h1-10,23-26H,11-12H2,(H,27,28)
InChIKey
ULTTYPMRMMDONC-UHFFFAOYSA-N
Compound name
5-[(2,5-dihydroxyphenyl)methyl-[(2-hydroxyphenyl)methyl]amino]-2-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

175
References

1822
Patents

381.12125 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.12853 187.2
[M+Na]+ 404.11047 192.4
[M-H]- 380.11397 192.3
[M+NH4]+ 399.15507 195.3
[M+K]+ 420.08441 188.5
[M+H-H2O]+ 364.11851 178.2
[M+HCOO]- 426.11945 204.6
[M+CH3COO]- 440.13510 215.3
[M+Na-2H]- 402.09592 187.1
[M]+ 381.12070 186.7
[M]- 381.12180 186.7
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.