Versicolorin b (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]+	341.065576	169.6
[M+Na]+	363.047518	180.4
[M-H]-	339.051024	175.8
[M+NH4]+	358.092123	186.6
[M+K]+	379.021458	177.6
[M+H-H2O]+	323.055560	166.5
[M+HCOO]-	385.056501	182.0
[M+CH3COO]-	399.072151	181.3
[M+Na-2H]-	361.032966	172.1
[M]+	340.05775142	173.1
[M]-	340.05884858	173.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

341.065576

169.6

[M+Na]+

363.047518

180.4

[M-H]-

339.051024

175.8

[M+NH4]+

358.092123

186.6

[M+K]+

379.021458

177.6

[M+H-H2O]+

323.055560

166.5

[M+HCOO]-

385.056501

182.0

[M+CH3COO]-

399.072151

181.3

[M+Na-2H]-

361.032966

172.1

[M]+

340.05775142

173.1

[M]-

340.05884858

173.1

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

Versicolorin b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe