PubChemLite - (1'r,2's,6r)-1,6,9,10-tetrahydroxy-2',5,6,7-tetrahydroanthra[3,2-b]furo[2',1'-d]furan-8(1'h)-one (C18H14O7)

Structural Information

Molecular Formula

SMILES

C1[C@H](CC(=O)C2=C(C3=C(C4=C(C=C3C(=C21)O)O[C@@H]5[C@H]4C=CO5)O)O)O

InChI

InChI=1S/C18H14O7/c19-6-3-8-12(10(20)4-6)16(22)14-9(15(8)21)5-11-13(17(14)23)7-1-2-24-18(7)25-11/h1-2,5-7,18-19,21-23H,3-4H2/t6-,7+,18-/m1/s1

InChIKey

QATMRPSCQAYYCA-OIROLDLGSA-N

Compound name

(4S,8R,16R)-2,13,16,20-tetrahydroxy-7,9-dioxapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1,3(10),5,11,13,19-hexaen-18-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]+	343.08122	170.7
[M+Na]+	365.06316	180.7
[M-H]-	341.06666	175.6
[M+NH4]+	360.10776	187.0
[M+K]+	381.03710	177.9
[M+H-H2O]+	325.07120	167.8
[M+HCOO]-	387.07214	181.4
[M+CH3COO]-	401.08779	181.7
[M+Na-2H]-	363.04861	172.9
[M]+	342.07339	173.3
[M]-	342.07449	173.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

343.08122

170.7

[M+Na]+

365.06316

180.7

[M-H]-

341.06666

175.6

[M+NH4]+

360.10776

187.0

[M+K]+

381.03710

177.9

[M+H-H2O]+

325.07120

167.8

[M+HCOO]-

387.07214

181.4

[M+CH3COO]-

401.08779

181.7

[M+Na-2H]-

363.04861

172.9

[M]+

342.07339

173.3

[M]-

342.07449

173.3

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

(1'r,2's,6r)-1,6,9,10-tetrahydroxy-2',5,6,7-tetrahydroanthra[3,2-b]furo[2',1'-d]furan-8(1'h)-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe