Mls002638824 (C24H33FO6)

Structural Information

Molecular Formula

SMILES

CC1(OC2CC3C4CCC5=CC(=O)CCC5(C4(C(CC3(C2(O1)C(=O)CO)C)O)F)C)C

InChI

InChI=1S/C24H33FO6/c1-20(2)30-19-10-16-15-6-5-13-9-14(27)7-8-21(13,3)23(15,25)17(28)11-22(16,4)24(19,31-20)18(29)12-26/h9,15-17,19,26,28H,5-8,10-12H2,1-4H3

InChIKey

TZFZVQNBXVBQDC-UHFFFAOYSA-N

Compound name

12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-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]+	437.233376	198.7
[M+Na]+	459.215318	207.1
[M-H]-	435.218824	201.7
[M+NH4]+	454.259923	221.3
[M+K]+	475.189258	203.1
[M+H-H2O]+	419.223360	194.5
[M+HCOO]-	481.224301	200.6
[M+CH3COO]-	495.239951	206.6
[M+Na-2H]-	457.200766	199.9
[M]+	436.22555142	197.3
[M]-	436.22664858	197.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

437.233376

198.7

[M+Na]+

459.215318

207.1

[M-H]-

435.218824

201.7

[M+NH4]+

454.259923

221.3

[M+K]+

475.189258

203.1

[M+H-H2O]+

419.223360

194.5

[M+HCOO]-

481.224301

200.6

[M+CH3COO]-

495.239951

206.6

[M+Na-2H]-

457.200766

199.9

[M]+

436.22555142

197.3

[M]-

436.22664858

197.3

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

Mls002638824

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe