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

1850
Patents

381.12125 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.128526 187.2
[M+Na]+ 404.110468 192.4
[M-H]- 380.113974 192.3
[M+NH4]+ 399.155073 195.3
[M+K]+ 420.084408 188.5
[M+H-H2O]+ 364.118510 178.2
[M+HCOO]- 426.119451 204.6
[M+CH3COO]- 440.135101 215.3
[M+Na-2H]- 402.095916 187.1
[M]+ 381.12070142 186.7
[M]- 381.12179858 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

literature stripe

Patent stripe

patents stripe