PubChemLite - 4'-demethoxy-4'-n-isopentylisogriseofulvin (C21H26ClNO5)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CC(=CC(=O)[C@]12C(=O)C3=C(O2)C(=C(C=C3OC)OC)Cl)NCCC(C)C

InChI

InChI=1S/C21H26ClNO5/c1-11(2)6-7-23-13-8-12(3)21(16(24)9-13)20(25)17-14(26-4)10-15(27-5)18(22)19(17)28-21/h9-12,23H,6-8H2,1-5H3/t12-,21+/m1/s1

InChIKey

FWXSSMAVADBBBU-GTJPDFRWSA-N

Compound name

(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-(3-methylbutylamino)spiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-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]+	408.15724	194.3
[M+Na]+	430.13918	203.8
[M-H]-	406.14268	202.0
[M+NH4]+	425.18378	210.6
[M+K]+	446.11312	200.2
[M+H-H2O]+	390.14722	189.3
[M+HCOO]-	452.14816	208.2
[M+CH3COO]-	466.16381	228.5
[M+Na-2H]-	428.12463	193.7
[M]+	407.14941	202.4
[M]-	407.15051	202.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

408.15724

194.3

[M+Na]+

430.13918

203.8

[M-H]-

406.14268

202.0

[M+NH4]+

425.18378

210.6

[M+K]+

446.11312

200.2

[M+H-H2O]+

390.14722

189.3

[M+HCOO]-

452.14816

208.2

[M+CH3COO]-

466.16381

228.5

[M+Na-2H]-

428.12463

193.7

[M]+

407.14941

202.4

[M]-

407.15051

202.4

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

4'-demethoxy-4'-n-isopentylisogriseofulvin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe