PubChemLite - 105343-19-9 (C28H43ClN4O3S)

Structural Information

Molecular Formula

SMILES

CCCCOC1=C(C=C(C=C1)C(C)(C)CC(C)(C)C)S(=O)(=O)CCCC2=NN=C3N2NC(=C3Cl)C(C)C

InChI

InChI=1S/C28H43ClN4O3S/c1-9-10-15-36-21-14-13-20(28(7,8)18-27(4,5)6)17-22(21)37(34,35)16-11-12-23-30-31-26-24(29)25(19(2)3)32-33(23)26/h13-14,17,19,32H,9-12,15-16,18H2,1-8H3

InChIKey

WHRHRVPPBSVNCO-UHFFFAOYSA-N

Compound name

3-[3-[2-butoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]sulfonylpropyl]-7-chloro-6-propan-2-yl-5H-pyrazolo[5,1-c][1,2,4]triazole

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]+	551.28168	242.4
[M+Na]+	573.26362	249.9
[M-H]-	549.26712	244.9
[M+NH4]+	568.30822	248.5
[M+K]+	589.23756	243.3
[M+H-H2O]+	533.27166	235.2
[M+HCOO]-	595.27260	243.8
[M+CH3COO]-	609.28825	246.9
[M+Na-2H]-	571.24907	238.3
[M]+	550.27385	254.7
[M]-	550.27495	254.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

551.28168

242.4

[M+Na]+

573.26362

249.9

[M-H]-

549.26712

244.9

[M+NH4]+

568.30822

248.5

[M+K]+

589.23756

243.3

[M+H-H2O]+

533.27166

235.2

[M+HCOO]-

595.27260

243.8

[M+CH3COO]-

609.28825

246.9

[M+Na-2H]-

571.24907

238.3

[M]+

550.27385

254.7

[M]-

550.27495

254.7

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

105343-19-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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