PubChemLite - Trichophycin f (C25H40ClNO4)

Structural Information

Molecular Formula

SMILES

CCC(=O)N(C)CCC/C(=C\Cl)/C/C=C(\C)/C[C@@H](C)C[C@@H](C)[C@H]1CC(=CC(=O)O1)OC

InChI

InChI=1S/C25H40ClNO4/c1-7-24(28)27(5)12-8-9-21(17-26)11-10-18(2)13-19(3)14-20(4)23-15-22(30-6)16-25(29)31-23/h10,16-17,19-20,23H,7-9,11-15H2,1-6H3/b18-10+,21-17+/t19-,20-,23-/m1/s1

InChIKey

WOUKSKQTNWKNDH-BAAHFYCFSA-N

Compound name

N-[(E,4E,9S,11R)-4-(chloromethylidene)-11-[(2R)-4-methoxy-6-oxo-2,3-dihydropyran-2-yl]-7,9-dimethyldodec-6-enyl]-N-methylpropanamide

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]+	454.27188	217.1
[M+Na]+	476.25382	217.9
[M-H]-	452.25732	220.3
[M+NH4]+	471.29842	225.9
[M+K]+	492.22776	215.2
[M+H-H2O]+	436.26186	210.2
[M+HCOO]-	498.26280	226.6
[M+CH3COO]-	512.27845	241.2
[M+Na-2H]-	474.23927	208.2
[M]+	453.26405	223.9
[M]-	453.26515	223.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

454.27188

217.1

[M+Na]+

476.25382

217.9

[M-H]-

452.25732

220.3

[M+NH4]+

471.29842

225.9

[M+K]+

492.22776

215.2

[M+H-H2O]+

436.26186

210.2

[M+HCOO]-

498.26280

226.6

[M+CH3COO]-

512.27845

241.2

[M+Na-2H]-

474.23927

208.2

[M]+

453.26405

223.9

[M]-

453.26515

223.9

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

Trichophycin f

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe