PubChemLite - Dihydromethylsterigmatocystin (C18H14O7)

Structural Information

Molecular Formula

SMILES

COC1=C(C2=C([C@@H]3CCO[C@@H]3O2)C4=C1C(=O)C5=C(C=CC=C5O4)O)O

InChI

InChI=1S/C18H14O7/c1-22-16-12-13(20)11-8(19)3-2-4-9(11)24-15(12)10-7-5-6-23-18(7)25-17(10)14(16)21/h2-4,7,18-19,21H,5-6H2,1H3/t7-,18+/m0/s1

InChIKey

FAYWFTGEUVDVPA-ULCDLSAGSA-N

Compound name

(3S,7R)-10,15-dihydroxy-11-methoxy-6,8,20-trioxapentacyclo[10.8.0.02,9.03,7.014,19]icosa-1(12),2(9),10,14,16,18-hexaen-13-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	169.8
[M+Na]+	365.06316	182.2
[M-H]-	341.06666	178.6
[M+NH4]+	360.10776	186.3
[M+K]+	381.03710	181.4
[M+H-H2O]+	325.07120	166.3
[M+HCOO]-	387.07214	185.6
[M+CH3COO]-	401.08779	182.9
[M+Na-2H]-	363.04861	175.1
[M]+	342.07339	178.6
[M]-	342.07449	178.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

343.08122

169.8

[M+Na]+

365.06316

182.2

[M-H]-

341.06666

178.6

[M+NH4]+

360.10776

186.3

[M+K]+

381.03710

181.4

[M+H-H2O]+

325.07120

166.3

[M+HCOO]-

387.07214

185.6

[M+CH3COO]-

401.08779

182.9

[M+Na-2H]-

363.04861

175.1

[M]+

342.07339

178.6

[M]-

342.07449

178.6

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

Dihydromethylsterigmatocystin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe