PubChemLite - Ascofuranone (C23H29ClO5)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=C(C(=C1Cl)O)C/C=C(\C)/CC/C=C(\C)/[C@@H]2CC(=O)C(O2)(C)C)O)C=O

InChI

InChI=1S/C23H29ClO5/c1-13(7-6-8-14(2)18-11-19(26)23(4,5)29-18)9-10-16-21(27)17(12-25)15(3)20(24)22(16)28/h8-9,12,18,27-28H,6-7,10-11H2,1-5H3/b13-9+,14-8+/t18-/m0/s1

InChIKey

VGYPZLGWVQQOST-JUERRSSISA-N

Compound name

5-chloro-3-[(2E,6E)-7-[(2S)-5,5-dimethyl-4-oxooxolan-2-yl]-3-methylocta-2,6-dienyl]-2,4-dihydroxy-6-methylbenzaldehyde

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]+	421.17763	199.6
[M+Na]+	443.15957	209.6
[M+NH4]+	438.20417	204.9
[M+K]+	459.13351	204.3
[M-H]-	419.16307	200.7
[M+Na-2H]-	441.14502	200.6
[M]+	420.16980	201.4
[M]-	420.17090	201.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

421.17763

199.6

[M+Na]+

443.15957

209.6

[M+NH4]+

438.20417

204.9

[M+K]+

459.13351

204.3

[M-H]-

419.16307

200.7

[M+Na-2H]-

441.14502

200.6

[M]+

420.16980

201.4

[M]-

420.17090

201.4

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

Ascofuranone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe