Tralonide (C24H28Cl2F2O4)

Structural Information

Molecular Formula

SMILES

C[C@]12C[C@@H]([C@]3([C@H]([C@@H]1C[C@@H]4[C@]2(OC(O4)(C)C)C(=O)CF)C[C@@H](C5=CC(=O)C=C[C@@]53C)F)Cl)Cl

InChI

InChI=1S/C24H28Cl2F2O4/c1-20(2)31-19-9-13-14-8-16(28)15-7-12(29)5-6-21(15,3)23(14,26)17(25)10-22(13,4)24(19,32-20)18(30)11-27/h5-7,13-14,16-17,19H,8-11H2,1-4H3/t13-,14-,16-,17-,19+,21-,22-,23-,24+/m0/s1

InChIKey

OGZHZYVCWDUIJV-VSXGLTOVSA-N

Compound name

(1S,2S,4R,8S,9S,11S,12R,13S,19S)-11,12-dichloro-19-fluoro-8-(2-fluoroacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-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]+	489.140546	202.9
[M+Na]+	511.122488	215.3
[M-H]-	487.125994	207.5
[M+NH4]+	506.167093	226.4
[M+K]+	527.096428	208.3
[M+H-H2O]+	471.130530	198.1
[M+HCOO]-	533.131471	199.7
[M+CH3COO]-	547.147121	211.6
[M+Na-2H]-	509.107936	202.4
[M]+	488.13272142	205.5
[M]-	488.13381858	205.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.140546

202.9

[M+Na]+

511.122488

215.3

[M-H]-

487.125994

207.5

[M+NH4]+

506.167093

226.4

[M+K]+

527.096428

208.3

[M+H-H2O]+

471.130530

198.1

[M+HCOO]-

533.131471

199.7

[M+CH3COO]-

547.147121

211.6

[M+Na-2H]-

509.107936

202.4

[M]+

488.13272142

205.5

[M]-

488.13381858

205.5

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

Tralonide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe