PubChemLite - 1h,8h-3a,9b-epoxynaphth[1,8-bc]oxireno[2,3]naphtho[1,8-fg][1,5]dioxocin-8-one, 2,3,8a,9a-tetrahydro-1,1,7-trihydroxy- (C20H14O8)

Structural Information

Molecular Formula

SMILES

C1CC23C4=C(C1(O)O)C=CC=C4OC5(O2)C6C(O6)C(=O)C7=C(C=CC(=C57)O3)O

InChI

InChI=1S/C20H14O8/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/h1-5,16-17,21,23-24H,6-7H2

InChIKey

VANBXOORUNKPFR-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),16(23),17,19-hexaen-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]+	383.07616	176.3
[M+Na]+	405.05810	186.7
[M-H]-	381.06160	182.4
[M+NH4]+	400.10270	187.2
[M+K]+	421.03204	189.2
[M+H-H2O]+	365.06614	165.8
[M+HCOO]-	427.06708	175.8
[M+CH3COO]-	441.08273	185.0
[M+Na-2H]-	403.04355	188.3
[M]+	382.06833	184.9
[M]-	382.06943	184.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

383.07616

176.3

[M+Na]+

405.05810

186.7

[M-H]-

381.06160

182.4

[M+NH4]+

400.10270

187.2

[M+K]+

421.03204

189.2

[M+H-H2O]+

365.06614

165.8

[M+HCOO]-

427.06708

175.8

[M+CH3COO]-

441.08273

185.0

[M+Na-2H]-

403.04355

188.3

[M]+

382.06833

184.9

[M]-

382.06943

184.9

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, 2,3,8a,9a-tetrahydro-1,1,7-trihydroxy-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe