PubChemLite - 144501-27-9 (C25H26F2N2O4)

Structural Information

Molecular Formula

SMILES

CC(C)C1=NC(=C(N1/C=C/[C@@H](C[C@@H](CC(=O)O)O)O)C2=CC=C(C=C2)F)C3=CC=C(C=C3)F

InChI

InChI=1S/C25H26F2N2O4/c1-15(2)25-28-23(16-3-7-18(26)8-4-16)24(17-5-9-19(27)10-6-17)29(25)12-11-20(30)13-21(31)14-22(32)33/h3-12,15,20-21,30-31H,13-14H2,1-2H3,(H,32,33)/b12-11+/t20-,21-/m0/s1

InChIKey

GQOQQDINYJTQDY-GOHIESPPSA-N

Compound name

(E,3S,5R)-7-[4,5-bis(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-3,5-dihydroxyhept-6-enoic 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]+	457.19335	208.6
[M+Na]+	479.17529	213.4
[M-H]-	455.17879	209.5
[M+NH4]+	474.21989	213.9
[M+K]+	495.14923	206.9
[M+H-H2O]+	439.18333	197.5
[M+HCOO]-	501.18427	219.2
[M+CH3COO]-	515.19992	229.6
[M+Na-2H]-	477.16074	200.5
[M]+	456.18552	206.9
[M]-	456.18662	206.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.19335

208.6

[M+Na]+

479.17529

213.4

[M-H]-

455.17879

209.5

[M+NH4]+

474.21989

213.9

[M+K]+

495.14923

206.9

[M+H-H2O]+

439.18333

197.5

[M+HCOO]-

501.18427

219.2

[M+CH3COO]-

515.19992

229.6

[M+Na-2H]-

477.16074

200.5

[M]+

456.18552

206.9

[M]-

456.18662

206.9

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

144501-27-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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