PubChemLite - Hypericin dicarboxylic acid (C30H12O12)

Structural Information

Molecular Formula

SMILES

C1=C(C2=C3C(=CC(=C4C3=C5C6=C(C(=CC(=C6C4=O)O)O)C7=C8C5=C2C(=C1O)C(=O)C8=C(C=C7O)O)O)C(=O)O)C(=O)O

InChI

InChI=1S/C30H12O12/c31-7-1-5(29(39)40)13-14-6(30(41)42)2-8(32)18-22(14)26-24-16(10(34)4-12(36)20(24)28(18)38)15-9(33)3-11(35)19-23(15)25(26)21(13)17(7)27(19)37/h1-4,31-36H,(H,39,40)(H,41,42)

InChIKey

WYKGKJJOBNISQK-UHFFFAOYSA-N

Compound name

7,11,13,16,18,22-hexahydroxy-9,20-dioxooctacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(26),2,4(25),5,7,10,12,14(28),15(27),16,18,21,23-tridecaene-5,24-dicarboxylic 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]+	565.04018	230.8
[M+Na]+	587.02212	239.7
[M-H]-	563.02562	231.0
[M+NH4]+	582.06672	235.4
[M+K]+	602.99606	231.8
[M+H-H2O]+	547.03016	223.8
[M+HCOO]-	609.03110	237.5
[M+CH3COO]-	623.04675	241.3
[M+Na-2H]-	585.00757	246.9
[M]+	564.03235	257.1
[M]-	564.03345	257.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

565.04018

230.8

[M+Na]+

587.02212

239.7

[M-H]-

563.02562

231.0

[M+NH4]+

582.06672

235.4

[M+K]+

602.99606

231.8

[M+H-H2O]+

547.03016

223.8

[M+HCOO]-

609.03110

237.5

[M+CH3COO]-

623.04675

241.3

[M+Na-2H]-

585.00757

246.9

[M]+

564.03235

257.1

[M]-

564.03345

257.1

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

Hypericin dicarboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe