PubChemLite - 1h,8h-3a,9b-epoxynaphth[1,8-bc]oxireno[2,3]naphtho[1,8-fg][1,5]dioxocin-8-one, 8a,9a-dihydro-1,1,7-trihydroxy- (C20H12O8)

Structural Information

Molecular Formula

SMILES

C1=CC2=C3C(=C1)OC45C6C(O6)C(=O)C7=C(C=CC(=C74)OC3(O5)C=CC2(O)O)O

InChI

InChI=1S/C20H12O8/c21-9-4-5-11-14-12(9)15(22)16-17(25-16)20(14)27-10-3-1-2-8-13(10)19(26-11,28-20)7-6-18(8,23)24/h1-7,16-17,21,23-24H

InChIKey

IBXGPMYXDKUTFR-UHFFFAOYSA-N

Compound name

7,15,15-trihydroxy-3,11,21,22-tetraoxaheptacyclo[10.9.1.11,6.112,16.02,4.010,24.020,23]tetracosa-6,8,10(24),13,16(23),17,19-heptaen-5-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]+	381.06050	176.0
[M+Na]+	403.04244	187.4
[M-H]-	379.04594	182.6
[M+NH4]+	398.08704	187.1
[M+K]+	419.01638	189.8
[M+H-H2O]+	363.05048	165.4
[M+HCOO]-	425.05142	177.0
[M+CH3COO]-	439.06707	185.3
[M+Na-2H]-	401.02789	188.8
[M]+	380.05267	185.9
[M]-	380.05377	185.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

381.06050

176.0

[M+Na]+

403.04244

187.4

[M-H]-

379.04594

182.6

[M+NH4]+

398.08704

187.1

[M+K]+

419.01638

189.8

[M+H-H2O]+

363.05048

165.4

[M+HCOO]-

425.05142

177.0

[M+CH3COO]-

439.06707

185.3

[M+Na-2H]-

401.02789

188.8

[M]+

380.05267

185.9

[M]-

380.05377

185.9

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

1h,8h-3a,9b-epoxynaphth[1,8-bc]oxireno[2,3]naphtho[1,8-fg][1,5]dioxocin-8-one, 8a,9a-dihydro-1,1,7-trihydroxy-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe