PubChemLite - Purifolinin (C22H22O12)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=C(C2=O)C(=CC(=C3O)OC)O)C4=CC(=C(C=C4)O)O)O)O)O

InChI

InChI=1S/C22H22O12/c1-7-14(26)17(29)18(30)22(32-7)34-21-16(28)13-11(25)6-12(31-2)15(27)20(13)33-19(21)8-3-4-9(23)10(24)5-8/h3-7,14,17-18,22-27,29-30H,1-2H3/t7-,14-,17+,18+,22-/m0/s1

InChIKey

PTUBUBVQXWVBPI-QJCKQCIOSA-N

Compound name

2-(3,4-dihydroxyphenyl)-5,8-dihydroxy-7-methoxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-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]+	479.11838	209.6
[M+Na]+	501.10032	216.7
[M-H]-	477.10382	214.3
[M+NH4]+	496.14492	211.2
[M+K]+	517.07426	218.0
[M+H-H2O]+	461.10836	200.0
[M+HCOO]-	523.10930	216.6
[M+CH3COO]-	537.12495	232.5
[M+Na-2H]-	499.08577	207.5
[M]+	478.11055	214.1
[M]-	478.11165	214.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

479.11838

209.6

[M+Na]+

501.10032

216.7

[M-H]-

477.10382

214.3

[M+NH4]+

496.14492

211.2

[M+K]+

517.07426

218.0

[M+H-H2O]+

461.10836

200.0

[M+HCOO]-

523.10930

216.6

[M+CH3COO]-

537.12495

232.5

[M+Na-2H]-

499.08577

207.5

[M]+

478.11055

214.1

[M]-

478.11165

214.1

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

Purifolinin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe