PubChemLite - 75963-64-3 (C22H20O8)

Structural Information

Molecular Formula

SMILES

CC1(C2(CC(O1)C3=C(C2)C(=C4C(=C3O)C(=O)C5=C(C4=O)C=CC=C5OC)O)O)OC

InChI

InChI=1S/C22H20O8/c1-21(29-3)22(27)7-10-14(12(8-22)30-21)20(26)16-15(18(10)24)17(23)9-5-4-6-11(28-2)13(9)19(16)25/h4-6,12,24,26-27H,7-8H2,1-3H3

InChIKey

MUMBPBZURIYBJJ-UHFFFAOYSA-N

Compound name

3,14,17-trihydroxy-7,18-dimethoxy-18-methyl-19-oxapentacyclo[15.2.1.02,15.04,13.06,11]icosa-2(15),3,6(11),7,9,13-hexaene-5,12-dione

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]+	413.12308	190.2
[M+Na]+	435.10502	201.0
[M-H]-	411.10852	193.6
[M+NH4]+	430.14962	208.2
[M+K]+	451.07896	198.0
[M+H-H2O]+	395.11306	184.4
[M+HCOO]-	457.11400	199.0
[M+CH3COO]-	471.12965	199.9
[M+Na-2H]-	433.09047	195.2
[M]+	412.11525	196.5
[M]-	412.11635	196.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

413.12308

190.2

[M+Na]+

435.10502

201.0

[M-H]-

411.10852

193.6

[M+NH4]+

430.14962

208.2

[M+K]+

451.07896

198.0

[M+H-H2O]+

395.11306

184.4

[M+HCOO]-

457.11400

199.0

[M+CH3COO]-

471.12965

199.9

[M+Na-2H]-

433.09047

195.2

[M]+

412.11525

196.5

[M]-

412.11635

196.5

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

75963-64-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe