PubChemLite - Mk-0533 (C28H24F3NO6)

Structural Information

Molecular Formula

SMILES

CC[C@H](C(=O)O)OC1=CC=CC(=C1)N2C(=C(C3=C2C=C(C=C3)OC(F)(F)F)C(=O)C4=CC=C(C=C4)OC)C

InChI

InChI=1S/C28H24F3NO6/c1-4-24(27(34)35)37-20-7-5-6-18(14-20)32-16(2)25(26(33)17-8-10-19(36-3)11-9-17)22-13-12-21(15-23(22)32)38-28(29,30)31/h5-15,24H,4H2,1-3H3,(H,34,35)/t24-/m1/s1

InChIKey

STWITCBWQHTJFJ-XMMPIXPASA-N

Compound name

(2R)-2-[3-[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]phenoxy]butanoic 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]+	528.16288	224.2
[M+Na]+	550.14482	231.4
[M-H]-	526.14832	229.2
[M+NH4]+	545.18942	230.0
[M+K]+	566.11876	227.1
[M+H-H2O]+	510.15286	211.8
[M+HCOO]-	572.15380	237.2
[M+CH3COO]-	586.16945	245.2
[M+Na-2H]-	548.13027	220.3
[M]+	527.15505	228.7
[M]-	527.15615	228.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

528.16288

224.2

[M+Na]+

550.14482

231.4

[M-H]-

526.14832

229.2

[M+NH4]+

545.18942

230.0

[M+K]+

566.11876

227.1

[M+H-H2O]+

510.15286

211.8

[M+HCOO]-

572.15380

237.2

[M+CH3COO]-

586.16945

245.2

[M+Na-2H]-

548.13027

220.3

[M]+

527.15505

228.7

[M]-

527.15615

228.7

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

Mk-0533

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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