Chembl3542213 (C24H29FO7)

Structural Information

Molecular Formula

SMILES

C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1C[C@@H]4[C@]2(OC(O4)(C)C)C(=O)C(=O)O)C[C@@H](C5=CC(=O)C=C[C@]35C)F)O

InChI

InChI=1S/C24H29FO7/c1-21(2)31-17-9-13-12-8-15(25)14-7-11(26)5-6-22(14,3)18(12)16(27)10-23(13,4)24(17,32-21)19(28)20(29)30/h5-7,12-13,15-18,27H,8-10H2,1-4H3,(H,29,30)/t12-,13-,15-,16-,17+,18+,22-,23-,24-/m0/s1

InChIKey

OMZOJSAQNPOYTG-SXLYXVMFSA-N

Compound name

2-[(1S,2S,4R,8S,9S,11S,12S,13R,19S)-19-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoacetic acid

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]+	449.197006	199.6
[M+Na]+	471.178948	208.0
[M-H]-	447.182454	203.1
[M+NH4]+	466.223553	219.9
[M+K]+	487.152888	205.1
[M+H-H2O]+	431.186990	196.3
[M+HCOO]-	493.187931	202.2
[M+CH3COO]-	507.203581	230.6
[M+Na-2H]-	469.164396	199.5
[M]+	448.18918142	199.6
[M]-	448.19027858	199.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

449.197006

199.6

[M+Na]+

471.178948

208.0

[M-H]-

447.182454

203.1

[M+NH4]+

466.223553

219.9

[M+K]+

487.152888

205.1

[M+H-H2O]+

431.186990

196.3

[M+HCOO]-

493.187931

202.2

[M+CH3COO]-

507.203581

230.6

[M+Na-2H]-

469.164396

199.5

[M]+

448.18918142

199.6

[M]-

448.19027858

199.6

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

Chembl3542213

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe