Sakuranin (C22H24O10)

Structural Information

Molecular Formula

SMILES

COC1=CC2=C(C(=O)C[C@H](O2)C3=CC=C(C=C3)O)C(=C1)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O

InChI

InChI=1S/C22H24O10/c1-29-12-6-15-18(13(25)8-14(30-15)10-2-4-11(24)5-3-10)16(7-12)31-22-21(28)20(27)19(26)17(9-23)32-22/h2-7,14,17,19-24,26-28H,8-9H2,1H3/t14-,17+,19+,20-,21+,22+/m0/s1

InChIKey

NEPMMBQHELYZIW-YMTXFHFDSA-N

Compound name

(2S)-2-(4-hydroxyphenyl)-7-methoxy-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]+	449.144206	202.6
[M+Na]+	471.126148	207.5
[M-H]-	447.129654	208.2
[M+NH4]+	466.170753	206.3
[M+K]+	487.100088	207.6
[M+H-H2O]+	431.134190	193.3
[M+HCOO]-	493.135131	210.0
[M+CH3COO]-	507.150781	226.1
[M+Na-2H]-	469.111596	201.4
[M]+	448.13638142	203.6
[M]-	448.13747858	203.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

449.144206

202.6

[M+Na]+

471.126148

207.5

[M-H]-

447.129654

208.2

[M+NH4]+

466.170753

206.3

[M+K]+

487.100088

207.6

[M+H-H2O]+

431.134190

193.3

[M+HCOO]-

493.135131

210.0

[M+CH3COO]-

507.150781

226.1

[M+Na-2H]-

469.111596

201.4

[M]+

448.13638142

203.6

[M]-

448.13747858

203.6

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

Sakuranin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe