PubChemLite - Patulitrin (C22H22O13)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C2C(=C1O)C(=O)C(=C(O2)C3=CC(=C(C=C3)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O

InChI

InChI=1S/C22H22O13/c1-32-21-11(34-22-19(31)17(29)14(26)12(6-23)35-22)5-10-13(16(21)28)15(27)18(30)20(33-10)7-2-3-8(24)9(25)4-7/h2-5,12,14,17,19,22-26,28-31H,6H2,1H3/t12-,14-,17+,19-,22-/m1/s1

InChIKey

AFCDXKGLUDDXCK-LMTLLXHESA-N

Compound name

2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-6-methoxy-7-[(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]+	495.11333	211.6
[M+Na]+	517.09527	217.7
[M-H]-	493.09877	215.0
[M+NH4]+	512.13987	211.7
[M+K]+	533.06921	219.5
[M+H-H2O]+	477.10331	201.8
[M+HCOO]-	539.10425	217.2
[M+CH3COO]-	553.11990	233.9
[M+Na-2H]-	515.08072	236.9
[M]+	494.10550	215.9
[M]-	494.10660	215.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

495.11333

211.6

[M+Na]+

517.09527

217.7

[M-H]-

493.09877

215.0

[M+NH4]+

512.13987

211.7

[M+K]+

533.06921

219.5

[M+H-H2O]+

477.10331

201.8

[M+HCOO]-

539.10425

217.2

[M+CH3COO]-

553.11990

233.9

[M+Na-2H]-

515.08072

236.9

[M]+

494.10550

215.9

[M]-

494.10660

215.9

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

Patulitrin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe