PubChemLite - Asebotin (C22H26O10)

Structural Information

Molecular Formula

SMILES

COC1=CC(=C(C(=C1)OC2C(C(C(C(O2)CO)O)O)O)C(=O)CCC3=CC=C(C=C3)O)O

InChI

InChI=1S/C22H26O10/c1-30-13-8-15(26)18(14(25)7-4-11-2-5-12(24)6-3-11)16(9-13)31-22-21(29)20(28)19(27)17(10-23)32-22/h2-3,5-6,8-9,17,19-24,26-29H,4,7,10H2,1H3

InChIKey

PQCIBORQLVRFMR-UHFFFAOYSA-N

Compound name

1-[2-hydroxy-4-methoxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)propan-1-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]+	451.15988	202.5
[M+Na]+	473.14182	206.2
[M-H]-	449.14532	205.2
[M+NH4]+	468.18642	205.7
[M+K]+	489.11576	205.2
[M+H-H2O]+	433.14986	193.4
[M+HCOO]-	495.15080	211.7
[M+CH3COO]-	509.16645	223.8
[M+Na-2H]-	471.12727	198.5
[M]+	450.15205	203.8
[M]-	450.15315	203.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

451.15988

202.5

[M+Na]+

473.14182

206.2

[M-H]-

449.14532

205.2

[M+NH4]+

468.18642

205.7

[M+K]+

489.11576

205.2

[M+H-H2O]+

433.14986

193.4

[M+HCOO]-

495.15080

211.7

[M+CH3COO]-

509.16645

223.8

[M+Na-2H]-

471.12727

198.5

[M]+

450.15205

203.8

[M]-

450.15315

203.8

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

Asebotin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe