PubChemLite - Benzoic acid, 3-[6-[[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]carbonyl]amino]-3-methyl-2-pyridinyl]-, 1,1-dimethylethyl ester (C28H26F2N2O5)

Structural Information

Molecular Formula

SMILES

CC1=C(N=C(C=C1)NC(=O)C2(CC2)C3=CC4=C(C=C3)OC(O4)(F)F)C5=CC(=CC=C5)C(=O)OC(C)(C)C

InChI

InChI=1S/C28H26F2N2O5/c1-16-8-11-22(31-23(16)17-6-5-7-18(14-17)24(33)37-26(2,3)4)32-25(34)27(12-13-27)19-9-10-20-21(15-19)36-28(29,30)35-20/h5-11,14-15H,12-13H2,1-4H3,(H,31,32,34)

InChIKey

PNTDZNIYDNNCJU-UHFFFAOYSA-N

Compound name

tert-butyl 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methylpyridin-2-yl]benzoate

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]+	509.18825	214.0
[M+Na]+	531.17019	222.9
[M-H]-	507.17369	225.6
[M+NH4]+	526.21479	218.1
[M+K]+	547.14413	221.9
[M+H-H2O]+	491.17823	204.8
[M+HCOO]-	553.17917	226.8
[M+CH3COO]-	567.19482	244.1
[M+Na-2H]-	529.15564	215.8
[M]+	508.18042	220.3
[M]-	508.18152	220.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

509.18825

214.0

[M+Na]+

531.17019

222.9

[M-H]-

507.17369

225.6

[M+NH4]+

526.21479

218.1

[M+K]+

547.14413

221.9

[M+H-H2O]+

491.17823

204.8

[M+HCOO]-

553.17917

226.8

[M+CH3COO]-

567.19482

244.1

[M+Na-2H]-

529.15564

215.8

[M]+

508.18042

220.3

[M]-

508.18152

220.3

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

Benzoic acid, 3-[6-[[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]carbonyl]amino]-3-methyl-2-pyridinyl]-, 1,1-dimethylethyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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