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

422
References

18792
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 209.0
[M+Na]+ 515.07962 210.2
[M+NH4]+ 510.12422 209.2
[M+K]+ 531.05356 214.5
[M-H]- 491.08312 202.6
[M+Na-2H]- 513.06507 226.6
[M]+ 492.08985 207.0
[M]- 492.09095 207.0
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