Carminic acid (C22H20O13)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	493.097676	209.2
[M+Na]+	515.079618	213.8
[M-H]-	491.083124	205.1
[M+NH4]+	510.124223	210.7
[M+K]+	531.053558	208.1
[M+H-H2O]+	475.087660	199.4
[M+HCOO]-	537.088601	213.3
[M+CH3COO]-	551.104251	237.8
[M+Na-2H]-	513.065066	231.1
[M]+	492.08985142	218.1
[M]-	492.09094858	218.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

493.097676

209.2

[M+Na]+

515.079618

213.8

[M-H]-

491.083124

205.1

[M+NH4]+

510.124223

210.7

[M+K]+

531.053558

208.1

[M+H-H2O]+

475.087660

199.4

[M+HCOO]-

537.088601

213.3

[M+CH3COO]-

551.104251

237.8

[M+Na-2H]-

513.065066

231.1

[M]+

492.08985142

218.1

[M]-

492.09094858

218.1

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Carminic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe