PubChemLite - Ascochlorin (C23H29ClO4)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CCC(=O)[C@@H]([C@@]1(C)/C=C/C(=C/CC2=C(C(=C(C(=C2O)Cl)C)C=O)O)/C)C

InChI

InChI=1S/C23H29ClO4/c1-13(10-11-23(5)14(2)7-9-19(26)16(23)4)6-8-17-21(27)18(12-25)15(3)20(24)22(17)28/h6,10-12,14,16,27-28H,7-9H2,1-5H3/b11-10+,13-6+/t14-,16+,23+/m1/s1

InChIKey

SETVRSKZJJWOPA-FLDGXQSCSA-N

Compound name

5-chloro-2,4-dihydroxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]benzaldehyde

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]+	405.18273	196.0
[M+Na]+	427.16467	208.1
[M+NH4]+	422.20927	202.5
[M+K]+	443.13861	199.3
[M-H]-	403.16817	197.4
[M+Na-2H]-	425.15012	199.2
[M]+	404.17490	198.4
[M]-	404.17600	198.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

405.18273

196.0

[M+Na]+

427.16467

208.1

[M+NH4]+

422.20927

202.5

[M+K]+

443.13861

199.3

[M-H]-

403.16817

197.4

[M+Na-2H]-

425.15012

199.2

[M]+

404.17490

198.4

[M]-

404.17600

198.4

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

Ascochlorin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe