Hypericin (C30H16O8)

Structural Information

Molecular Formula

SMILES

CC1=CC(=O)C2=C(C3=C(C=C(C4=C3C5=C2C1=C6C(=CC(=O)C7=C(C8=C(C=C(C4=C8C5=C67)O)O)O)C)O)O)O

InChI

InChI=1S/C30H16O8/c1-7-3-9(31)19-23-15(7)16-8(2)4-10(32)20-24(16)28-26-18(12(34)6-14(36)22(26)30(20)38)17-11(33)5-13(35)21(29(19)37)25(17)27(23)28/h3-6,33-38H,1-2H3

InChIKey

YDOIFHVUBCIUHF-UHFFFAOYSA-N

Compound name

9,11,13,16,18,20-hexahydroxy-5,24-dimethyloctacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(26),2,4(25),5,8,10,12,14(28),15(27),16,18,20,23-tridecaene-7,22-dione

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]+	505.091776	227.8
[M+Na]+	527.073718	237.5
[M-H]-	503.077224	228.6
[M+NH4]+	522.118323	237.7
[M+K]+	543.047658	235.0
[M+H-H2O]+	487.081760	215.1
[M+HCOO]-	549.082701	231.1
[M+CH3COO]-	563.098351	232.9
[M+Na-2H]-	525.059166	232.7
[M]+	504.08395142	239.4
[M]-	504.08504858	239.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.091776

227.8

[M+Na]+

527.073718

237.5

[M-H]-

503.077224

228.6

[M+NH4]+

522.118323

237.7

[M+K]+

543.047658

235.0

[M+H-H2O]+

487.081760

215.1

[M+HCOO]-

549.082701

231.1

[M+CH3COO]-

563.098351

232.9

[M+Na-2H]-

525.059166

232.7

[M]+

504.08395142

239.4

[M]-

504.08504858

239.4

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

Hypericin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe