PubChemLite - 121661-30-1 (C26H28FNO4)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)C2=C(C(=NC3=CC=CC=C32)C(C)C)/C=C/C(CC(CC(=O)O)O)O)F

InChI

InChI=1S/C26H28FNO4/c1-15(2)26-21(10-9-18(29)13-19(30)14-24(31)32)25(17-8-11-22(27)16(3)12-17)20-6-4-5-7-23(20)28-26/h4-12,15,18-19,29-30H,13-14H2,1-3H3,(H,31,32)/b10-9+

InChIKey

UMHCTRUFEWLMLA-MDZDMXLPSA-N

Compound name

(E)-7-[4-(4-fluoro-3-methylphenyl)-2-propan-2-ylquinolin-3-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]+	438.20751	207.4
[M+Na]+	460.18945	212.0
[M-H]-	436.19295	207.8
[M+NH4]+	455.23405	214.2
[M+K]+	476.16339	205.9
[M+H-H2O]+	420.19749	197.6
[M+HCOO]-	482.19843	217.4
[M+CH3COO]-	496.21408	229.5
[M+Na-2H]-	458.17490	202.4
[M]+	437.19968	207.0
[M]-	437.20078	207.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

438.20751

207.4

[M+Na]+

460.18945

212.0

[M-H]-

436.19295

207.8

[M+NH4]+

455.23405

214.2

[M+K]+

476.16339

205.9

[M+H-H2O]+

420.19749

197.6

[M+HCOO]-

482.19843

217.4

[M+CH3COO]-

496.21408

229.5

[M+Na-2H]-

458.17490

202.4

[M]+

437.19968

207.0

[M]-

437.20078

207.0

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

121661-30-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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