PubChemLite - Resistoflavine (C22H16O7)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C2C3=C1C(=O)C=C4C3(C5=C(C2=O)C(=CC(=C5C(=O)C4(C)C)O)O)O)O

InChI

InChI=1S/C22H16O7/c1-7-4-8(23)14-17-13(7)11(26)6-12-21(2,3)20(28)16-10(25)5-9(24)15(19(14)27)18(16)22(12,17)29/h4-6,23-25,29H,1-3H3

InChIKey

FRXZTKQCZPGFDX-UHFFFAOYSA-N

Compound name

2,12,14,17-tetrahydroxy-4,9,9-trimethylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),7,11,13,15-heptaene-6,10,19-trione

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]+	393.09688	189.5
[M+Na]+	415.07882	201.0
[M-H]-	391.08232	190.6
[M+NH4]+	410.12342	207.4
[M+K]+	431.05276	196.6
[M+H-H2O]+	375.08686	182.3
[M+HCOO]-	437.08780	196.8
[M+CH3COO]-	451.10345	198.7
[M+Na-2H]-	413.06427	194.5
[M]+	392.08905	194.7
[M]-	392.09015	194.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

393.09688

189.5

[M+Na]+

415.07882

201.0

[M-H]-

391.08232

190.6

[M+NH4]+

410.12342

207.4

[M+K]+

431.05276

196.6

[M+H-H2O]+

375.08686

182.3

[M+HCOO]-

437.08780

196.8

[M+CH3COO]-

451.10345

198.7

[M+Na-2H]-

413.06427

194.5

[M]+

392.08905

194.7

[M]-

392.09015

194.7

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

Resistoflavine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe