CID 3895

Lavendustin b

Structural Information

Molecular Formula
C21H19NO5
SMILES
C1=CC=C(C(=C1)CN(CC2=CC=CC=C2O)C3=CC(=C(C=C3)O)C(=O)O)O
InChI
InChI=1S/C21H19NO5/c23-18-7-3-1-5-14(18)12-22(13-15-6-2-4-8-19(15)24)16-9-10-20(25)17(11-16)21(26)27/h1-11,23-25H,12-13H2,(H,26,27)
InChIKey
RTYOLBQXFXYMKY-UHFFFAOYSA-N
Compound name
5-[bis[(2-hydroxyphenyl)methyl]amino]-2-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

15
References

84
Patents

365.1263 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.13358 184.4
[M+Na]+ 388.11552 189.5
[M-H]- 364.11902 190.5
[M+NH4]+ 383.16012 193.7
[M+K]+ 404.08946 185.2
[M+H-H2O]+ 348.12356 175.3
[M+HCOO]- 410.12450 203.2
[M+CH3COO]- 424.14015 213.6
[M+Na-2H]- 386.10097 185.3
[M]+ 365.12575 183.8
[M]- 365.12685 183.8
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