Chembl4525791 (C24H31FO7)

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)CO)C[C@](C5=CC(=O)C=C[C@]35C)(O)F)O

InChI

InChI=1S/C24H31FO7/c1-20(2)31-18-8-14-13-9-23(25,30)16-7-12(27)5-6-21(16,3)19(13)15(28)10-22(14,4)24(18,32-20)17(29)11-26/h5-7,13-15,18-19,26,28,30H,8-11H2,1-4H3/t13-,14-,15-,18+,19+,21-,22-,23+,24+/m0/s1

InChIKey

ITHXPNLMNQYZMN-HUQLGDQKSA-N

Compound name

(1S,2S,4R,8S,9S,11S,12S,13R,19S)-19-fluoro-11,19-dihydroxy-8-(2-hydroxyacetyl)-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]+	451.212656	199.8
[M+Na]+	473.194598	209.3
[M-H]-	449.198104	202.3
[M+NH4]+	468.239203	221.5
[M+K]+	489.168538	205.6
[M+H-H2O]+	433.202640	196.5
[M+HCOO]-	495.203581	201.8
[M+CH3COO]-	509.219231	207.8
[M+Na-2H]-	471.180046	201.9
[M]+	450.20483142	200.4
[M]-	450.20592858	200.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

451.212656

199.8

[M+Na]+

473.194598

209.3

[M-H]-

449.198104

202.3

[M+NH4]+

468.239203

221.5

[M+K]+

489.168538

205.6

[M+H-H2O]+

433.202640

196.5

[M+HCOO]-

495.203581

201.8

[M+CH3COO]-

509.219231

207.8

[M+Na-2H]-

471.180046

201.9

[M]+

450.20483142

200.4

[M]-

450.20592858

200.4

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

Chembl4525791

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe