PubChemLite - Iridin (C24H26O13)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1OC)O)C2=COC3=CC(=C(C(=C3C2=O)O)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O

InChI

InChI=1S/C24H26O13/c1-32-13-5-9(4-11(26)22(13)33-2)10-8-35-12-6-14(23(34-3)19(29)16(12)17(10)27)36-24-21(31)20(30)18(28)15(7-25)37-24/h4-6,8,15,18,20-21,24-26,28-31H,7H2,1-3H3/t15-,18-,20+,21-,24-/m1/s1

InChIKey

LNQCUTNLHUQZLR-OZJWLQQPSA-N

Compound name

5-hydroxy-3-(3-hydroxy-4,5-dimethoxyphenyl)-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

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]+	523.14458	218.8
[M+Na]+	545.12652	224.8
[M-H]-	521.13002	224.3
[M+NH4]+	540.17112	219.0
[M+K]+	561.10046	227.6
[M+H-H2O]+	505.13456	208.2
[M+HCOO]-	567.13550	226.6
[M+CH3COO]-	581.15115	242.1
[M+Na-2H]-	543.11197	216.7
[M]+	522.13675	226.8
[M]-	522.13785	226.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

523.14458

218.8

[M+Na]+

545.12652

224.8

[M-H]-

521.13002

224.3

[M+NH4]+

540.17112

219.0

[M+K]+

561.10046

227.6

[M+H-H2O]+

505.13456

208.2

[M+HCOO]-

567.13550

226.6

[M+CH3COO]-

581.15115

242.1

[M+Na-2H]-

543.11197

216.7

[M]+

522.13675

226.8

[M]-

522.13785

226.8

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

Iridin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe