PubChemLite - Neosakuranin (C22H24O10)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H24O10/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/h2-9,17,19-24,26-29H,10H2,1H3/b7-4+

InChIKey

MNYVBVCMMNPLJI-QPJJXVBHSA-N

Compound name

(E)-1-[2-hydroxy-4-methoxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-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]+	449.14421	201.8
[M+Na]+	471.12615	205.9
[M-H]-	447.12965	204.6
[M+NH4]+	466.17075	205.1
[M+K]+	487.10009	204.3
[M+H-H2O]+	431.13419	192.8
[M+HCOO]-	493.13513	211.2
[M+CH3COO]-	507.15078	222.7
[M+Na-2H]-	469.11160	197.8
[M]+	448.13638	202.3
[M]-	448.13748	202.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

449.14421

201.8

[M+Na]+

471.12615

205.9

[M-H]-

447.12965

204.6

[M+NH4]+

466.17075

205.1

[M+K]+

487.10009

204.3

[M+H-H2O]+

431.13419

192.8

[M+HCOO]-

493.13513

211.2

[M+CH3COO]-

507.15078

222.7

[M+Na-2H]-

469.11160

197.8

[M]+

448.13638

202.3

[M]-

448.13748

202.3

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

Neosakuranin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe