PubChemLite - 1024064-70-7 (C22H30FN3O6S)

Structural Information

Molecular Formula

SMILES

CC(C)C1=NC(=NC(=C1CCC(CC(CC(=O)O)O)O)C2=CC=C(C=C2)F)N(C)S(=O)(=O)C

InChI

InChI=1S/C22H30FN3O6S/c1-13(2)20-18(10-9-16(27)11-17(28)12-19(29)30)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)33(4,31)32/h5-8,13,16-17,27-28H,9-12H2,1-4H3,(H,29,30)

InChIKey

ZVPAUNJUMAQCNK-UHFFFAOYSA-N

Compound name

7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyheptanoic 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]+	484.19121	209.1
[M+Na]+	506.17315	211.9
[M-H]-	482.17665	208.7
[M+NH4]+	501.21775	212.1
[M+K]+	522.14709	208.8
[M+H-H2O]+	466.18119	199.4
[M+HCOO]-	528.18213	215.0
[M+CH3COO]-	542.19778	237.9
[M+Na-2H]-	504.15860	204.4
[M]+	483.18338	213.1
[M]-	483.18448	213.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

484.19121

209.1

[M+Na]+

506.17315

211.9

[M-H]-

482.17665

208.7

[M+NH4]+

501.21775

212.1

[M+K]+

522.14709

208.8

[M+H-H2O]+

466.18119

199.4

[M+HCOO]-

528.18213

215.0

[M+CH3COO]-

542.19778

237.9

[M+Na-2H]-

504.15860

204.4

[M]+

483.18338

213.1

[M]-

483.18448

213.1

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

1024064-70-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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