PubChemLite - Mono-[123i]iodohypericin (C30H23IO8)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C2C3C1C4C5C(=C(C=C4C)O)C(=O)C6C(=CC(C7=C6C5=C3C8C7=C(C(=C(C8C2=O)O)[123I])O)O)O)O

InChI

InChI=1S/C30H23IO8/c1-6-3-8(32)15-18-12(6)13-7(2)4-9(33)16-19(13)22-21(18)20-14(10(34)5-11(35)17(20)27(15)36)24-23(22)25(28(16)37)30(39)26(31)29(24)38/h3-5,10,12-13,17-19,23,25,32-35,38-39H,1-2H3/i31-4

InChIKey

KNETYIQDFBQQRY-ZIOFQCKGSA-N

Compound name

5,7,11,18,22,24-hexahydroxy-23-(123I)iodanyl-13,16-dimethyloctacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1,3,6,10,12,16,18,22,24-nonaene-9,20-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]+	635.05214	215.7
[M+Na]+	657.03408	213.2
[M-H]-	633.03758	206.5
[M+NH4]+	652.07868	220.3
[M+K]+	673.00802	216.1
[M+H-H2O]+	617.04212	202.0
[M+HCOO]-	679.04306	205.5
[M+CH3COO]-	693.05871	214.6
[M+Na-2H]-	655.01953	206.5
[M]+	634.04431	215.2
[M]-	634.04541	215.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

635.05214

215.7

[M+Na]+

657.03408

213.2

[M-H]-

633.03758

206.5

[M+NH4]+

652.07868

220.3

[M+K]+

673.00802

216.1

[M+H-H2O]+

617.04212

202.0

[M+HCOO]-

679.04306

205.5

[M+CH3COO]-

693.05871

214.6

[M+Na-2H]-

655.01953

206.5

[M]+

634.04431

215.2

[M]-

634.04541

215.2

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

Mono-[123i]iodohypericin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe