CID 65132

Alizarin fluorine blue

Structural Information

Molecular Formula
C19H15NO8
SMILES
C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C(=C3)CN(CC(=O)O)CC(=O)O)O)O
InChI
InChI=1S/C19H15NO8/c21-13(22)7-20(8-14(23)24)6-9-5-12-15(19(28)16(9)25)18(27)11-4-2-1-3-10(11)17(12)26/h1-5,25,28H,6-8H2,(H,21,22)(H,23,24)
InChIKey
PWIGYBONXWGOQE-UHFFFAOYSA-N
Compound name
2-[carboxymethyl-[(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)methyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

54
References

2281
Patents

385.07977 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.08705 180.3
[M+Na]+ 408.06899 186.6
[M-H]- 384.07249 181.8
[M+NH4]+ 403.11359 191.1
[M+K]+ 424.04293 184.6
[M+H-H2O]+ 368.07703 173.3
[M+HCOO]- 430.07797 194.7
[M+CH3COO]- 444.09362 220.7
[M+Na-2H]- 406.05444 181.3
[M]+ 385.07922 182.9
[M]- 385.08032 182.9
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