CID 10255083

Carminic acid

Structural Information

Molecular Formula
C22H20O13
SMILES
CC1=C2C(=CC(=C1C(=O)O)O)C(=O)C3=C(C2=O)C(=C(C(=C3O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
InChI
InChI=1S/C22H20O13/c1-4-8-5(2-6(24)9(4)22(33)34)13(25)10-11(15(8)27)16(28)12(18(30)17(10)29)21-20(32)19(31)14(26)7(3-23)35-21/h2,7,14,19-21,23-24,26,28-32H,3H2,1H3,(H,33,34)/t7-,14-,19+,20-,21+/m1/s1
InChIKey
DGQLVPJVXFOQEV-JNVSTXMASA-N
Compound name
3,5,6,8-tetrahydroxy-1-methyl-9,10-dioxo-7-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

423
References

15859
Patents

492.0904 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 493.09768 209.2
[M+Na]+ 515.07962 213.8
[M-H]- 491.08312 205.1
[M+NH4]+ 510.12422 210.7
[M+K]+ 531.05356 208.1
[M+H-H2O]+ 475.08766 199.4
[M+HCOO]- 537.08860 213.3
[M+CH3COO]- 551.10425 237.8
[M+Na-2H]- 513.06507 231.1
[M]+ 492.08985 218.1
[M]- 492.09095 218.1
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.