CID 9883304

Laccaic acid d

Structural Information

Molecular Formula
C16H10O7
SMILES
CC1=C2C(=CC(=C1C(=O)O)O)C(=O)C3=C(C2=O)C(=CC(=C3)O)O
InChI
InChI=1S/C16H10O7/c1-5-11-8(4-10(19)12(5)16(22)23)14(20)7-2-6(17)3-9(18)13(7)15(11)21/h2-4,17-19H,1H3,(H,22,23)
InChIKey
DDTNCHWMNZLWKO-UHFFFAOYSA-N
Compound name
3,6,8-trihydroxy-1-methyl-9,10-dioxoanthracene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

146
Patents

314.04266 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.04994 163.4
[M+Na]+ 337.03188 174.2
[M-H]- 313.03538 165.2
[M+NH4]+ 332.07648 178.0
[M+K]+ 353.00582 170.4
[M+H-H2O]+ 297.03992 157.9
[M+HCOO]- 359.04086 178.1
[M+CH3COO]- 373.05651 203.4
[M+Na-2H]- 335.01733 165.6
[M]+ 314.04211 165.4
[M]- 314.04321 165.4
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