PubChemLite - Mk-2894 (C25H22F3NO3S)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=C(S1)C)C(=O)NC2(CC2)C3=CC=C(C=C3)C(=O)O)CC4=CC=C(C=C4)C(F)(F)F

InChI

InChI=1S/C25H22F3NO3S/c1-14-20(13-16-3-7-19(8-4-16)25(26,27)28)21(15(2)33-14)22(30)29-24(11-12-24)18-9-5-17(6-10-18)23(31)32/h3-10H,11-13H2,1-2H3,(H,29,30)(H,31,32)

InChIKey

QJZQFVRFJCGDKF-UHFFFAOYSA-N

Compound name

4-[1-[[2,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]thiophene-3-carbonyl]amino]cyclopropyl]benzoic 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]+	474.13454	191.6
[M+Na]+	496.11648	199.8
[M-H]-	472.11998	199.7
[M+NH4]+	491.16108	198.4
[M+K]+	512.09042	193.4
[M+H-H2O]+	456.12452	183.2
[M+HCOO]-	518.12546	203.8
[M+CH3COO]-	532.14111	234.7
[M+Na-2H]-	494.10193	189.4
[M]+	473.12671	194.5
[M]-	473.12781	194.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

474.13454

191.6

[M+Na]+

496.11648

199.8

[M-H]-

472.11998

199.7

[M+NH4]+

491.16108

198.4

[M+K]+

512.09042

193.4

[M+H-H2O]+

456.12452

183.2

[M+HCOO]-

518.12546

203.8

[M+CH3COO]-

532.14111

234.7

[M+Na-2H]-

494.10193

189.4

[M]+

473.12671

194.5

[M]-

473.12781

194.5

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

Mk-2894

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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