PubChemLite - 1951467-29-0 (C24H25FO6S)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C(C=C1)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(C3=CC=C(S3)C4=CC=C(C=C4)F)O

InChI

InChI=1S/C24H25FO6S/c1-12-2-3-14(24-23(30)22(29)21(28)17(11-26)31-24)10-16(12)20(27)19-9-8-18(32-19)13-4-6-15(25)7-5-13/h2-10,17,20-24,26-30H,11H2,1H3/t17-,20?,21-,22+,23-,24+/m1/s1

InChIKey

IXYKXBFQESXJOP-WNTZTFLTSA-N

Compound name

(2S,3R,4R,5S,6R)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]-hydroxymethyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

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]+	461.14288	205.7
[M+Na]+	483.12482	210.9
[M-H]-	459.12832	211.9
[M+NH4]+	478.16942	211.8
[M+K]+	499.09876	205.8
[M+H-H2O]+	443.13286	197.9
[M+HCOO]-	505.13380	211.7
[M+CH3COO]-	519.14945	224.0
[M+Na-2H]-	481.11027	198.5
[M]+	460.13505	204.3
[M]-	460.13615	204.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.14288

205.7

[M+Na]+

483.12482

210.9

[M-H]-

459.12832

211.9

[M+NH4]+

478.16942

211.8

[M+K]+

499.09876

205.8

[M+H-H2O]+

443.13286

197.9

[M+HCOO]-

505.13380

211.7

[M+CH3COO]-

519.14945

224.0

[M+Na-2H]-

481.11027

198.5

[M]+

460.13505

204.3

[M]-

460.13615

204.3

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

1951467-29-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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