PubChemLite - Andrographidine e (C24H26O11)

Structural Information

Molecular Formula

SMILES

COC1=CC=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC)OC

InChI

InChI=1S/C24H26O11/c1-30-13-7-5-4-6-11(13)14-8-12(26)18-15(9-16(31-2)22(32-3)23(18)33-14)34-24-21(29)20(28)19(27)17(10-25)35-24/h4-9,17,19-21,24-25,27-29H,10H2,1-3H3/t17-,19-,20+,21-,24-/m1/s1

InChIKey

KJWPVIVMWLREST-UKMCQSRUSA-N

Compound name

7,8-dimethoxy-2-(2-methoxyphenyl)-5-[(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]+	491.15480	212.9
[M+Na]+	513.13674	219.4
[M-H]-	489.14024	220.5
[M+NH4]+	508.18134	215.6
[M+K]+	529.11068	220.9
[M+H-H2O]+	473.14478	202.3
[M+HCOO]-	535.14572	223.8
[M+CH3COO]-	549.16137	236.8
[M+Na-2H]-	511.12219	212.2
[M]+	490.14697	220.5
[M]-	490.14807	220.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

491.15480

212.9

[M+Na]+

513.13674

219.4

[M-H]-

489.14024

220.5

[M+NH4]+

508.18134

215.6

[M+K]+

529.11068

220.9

[M+H-H2O]+

473.14478

202.3

[M+HCOO]-

535.14572

223.8

[M+CH3COO]-

549.16137

236.8

[M+Na-2H]-

511.12219

212.2

[M]+

490.14697

220.5

[M]-

490.14807

220.5

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

Andrographidine e

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe