PubChemLite - Versicolorin a (C18H10O7)

Structural Information

Molecular Formula

SMILES

C1=CO[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/C18H10O7/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/h1-5,7,18-20,23H/t7-,18+/m0/s1

InChIKey

SJNDYXPJRUTLNW-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),5,11,14(19),15,17-heptaene-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]+	339.04994	168.8
[M+Na]+	361.03188	180.6
[M-H]-	337.03538	175.5
[M+NH4]+	356.07648	186.0
[M+K]+	377.00582	177.8
[M+H-H2O]+	321.03992	165.6
[M+HCOO]-	383.04086	182.7
[M+CH3COO]-	397.05651	181.0
[M+Na-2H]-	359.01733	172.2
[M]+	338.04211	173.7
[M]-	338.04321	173.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

339.04994

168.8

[M+Na]+

361.03188

180.6

[M-H]-

337.03538

175.5

[M+NH4]+

356.07648

186.0

[M+K]+

377.00582

177.8

[M+H-H2O]+

321.03992

165.6

[M+HCOO]-

383.04086

182.7

[M+CH3COO]-

397.05651

181.0

[M+Na-2H]-

359.01733

172.2

[M]+

338.04211

173.7

[M]-

338.04321

173.7

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

Versicolorin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe