PubChemLite - Schembl23199078 (C18H12O7)

Structural Information

Molecular Formula

SMILES

C1CO[C@H]2[C@@H]1C3=C(O2)C=C4C(=C3O)C(=O)C5=C(C4=O)C=C(C=C5O)O

InChI

InChI=1S/C18H12O7/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/h3-5,7,18-20,23H,1-2H2/t7-,18+/m0/s1

InChIKey

BABJNKGTTYCTOO-ULCDLSAGSA-N

Compound name

(4S,8R)-2,16,18-trihydroxy-7,9-dioxapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1,3(10),11,14(19),15,17-hexaene-13,20-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]+	341.06558	169.6
[M+Na]+	363.04752	180.4
[M-H]-	339.05102	175.8
[M+NH4]+	358.09212	186.6
[M+K]+	379.02146	177.6
[M+H-H2O]+	323.05556	166.5
[M+HCOO]-	385.05650	182.0
[M+CH3COO]-	399.07215	181.3
[M+Na-2H]-	361.03297	172.1
[M]+	340.05775	173.1
[M]-	340.05885	173.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

341.06558

169.6

[M+Na]+

363.04752

180.4

[M-H]-

339.05102

175.8

[M+NH4]+

358.09212

186.6

[M+K]+

379.02146

177.6

[M+H-H2O]+

323.05556

166.5

[M+HCOO]-

385.05650

182.0

[M+CH3COO]-

399.07215

181.3

[M+Na-2H]-

361.03297

172.1

[M]+

340.05775

173.1

[M]-

340.05885

173.1

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

Schembl23199078

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe