PubChemLite - Fumarprotocetraric acid (C22H16O12)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C(=C(C(=C3COC(=O)/C=C/C(=O)O)O)C(=O)O)C)C=O)O

InChI

InChI=1S/C22H16O12/c1-8-5-12(24)10(6-23)19-15(8)22(31)34-20-11(7-32-14(27)4-3-13(25)26)17(28)16(21(29)30)9(2)18(20)33-19/h3-6,24,28H,7H2,1-2H3,(H,25,26)(H,29,30)/b4-3+

InChIKey

VEGGRTFDFMUBPD-ONEGZZNKSA-N

Compound name

4-[[(E)-3-carboxyprop-2-enoyl]oxymethyl]-10-formyl-3,9-dihydroxy-1,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-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]+	473.07146	204.4
[M+Na]+	495.05340	211.5
[M+NH4]+	490.09800	203.9
[M+K]+	511.02734	212.8
[M-H]-	471.05690	202.4
[M+Na-2H]-	493.03885	199.8
[M]+	472.06363	204.2
[M]-	472.06473	204.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.07146

204.4

[M+Na]+

495.05340

211.5

[M+NH4]+

490.09800

203.9

[M+K]+

511.02734

212.8

[M-H]-

471.05690

202.4

[M+Na-2H]-

493.03885

199.8

[M]+

472.06363

204.2

[M]-

472.06473

204.2

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

Fumarprotocetraric acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe