PubChemLite - Andrographidine c (C23H24O10)

Structural Information

Molecular Formula

SMILES

COC1=C(C2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)C=C(O2)C4=CC=CC=C4)OC

InChI

InChI=1S/C23H24O10/c1-29-15-9-14(32-23-20(28)19(27)18(26)16(10-24)33-23)17-12(25)8-13(11-6-4-3-5-7-11)31-22(17)21(15)30-2/h3-9,16,18-20,23-24,26-28H,10H2,1-2H3/t16-,18-,19+,20-,23-/m1/s1

InChIKey

WGCQDTNINMCFAY-PUIBNRJISA-N

Compound name

7,8-dimethoxy-2-phenyl-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]+	461.14421	205.9
[M+Na]+	483.12615	212.5
[M-H]-	459.12965	213.4
[M+NH4]+	478.17075	209.8
[M+K]+	499.10009	213.0
[M+H-H2O]+	443.13419	195.7
[M+HCOO]-	505.13513	217.2
[M+CH3COO]-	519.15078	229.8
[M+Na-2H]-	481.11160	206.1
[M]+	460.13638	211.4
[M]-	460.13748	211.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.14421

205.9

[M+Na]+

483.12615

212.5

[M-H]-

459.12965

213.4

[M+NH4]+

478.17075

209.8

[M+K]+

499.10009

213.0

[M+H-H2O]+

443.13419

195.7

[M+HCOO]-

505.13513

217.2

[M+CH3COO]-

519.15078

229.8

[M+Na-2H]-

481.11160

206.1

[M]+

460.13638

211.4

[M]-

460.13748

211.4

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

Andrographidine c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe