PubChemLite - Andrographidin a (C23H26O10)

Structural Information

Molecular Formula

SMILES

COC1=C(C2=C(C(=O)C[C@H](O2)C3=CC=CC=C3)C(=C1)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC

InChI

InChI=1S/C23H26O10/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/h3-7,9,13,16,18-20,23-24,26-28H,8,10H2,1-2H3/t13-,16+,18+,19-,20+,23+/m0/s1

InChIKey

HTJQSWAVTHDBPX-PHKHNSMASA-N

Compound name

(2S)-7,8-dimethoxy-2-phenyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-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]+	463.15988	206.6
[M+Na]+	485.14182	211.4
[M-H]-	461.14532	213.3
[M+NH4]+	480.18642	210.3
[M+K]+	501.11576	212.1
[M+H-H2O]+	445.14986	196.8
[M+HCOO]-	507.15080	215.1
[M+CH3COO]-	521.16645	230.6
[M+Na-2H]-	483.12727	205.3
[M]+	462.15205	209.4
[M]-	462.15315	209.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.15988

206.6

[M+Na]+

485.14182

211.4

[M-H]-

461.14532

213.3

[M+NH4]+

480.18642

210.3

[M+K]+

501.11576

212.1

[M+H-H2O]+

445.14986

196.8

[M+HCOO]-

507.15080

215.1

[M+CH3COO]-

521.16645

230.6

[M+Na-2H]-

483.12727

205.3

[M]+

462.15205

209.4

[M]-

462.15315

209.4

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

Andrographidin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe