PubChemLite - 2-[3-[4-[[2-[1-(4-tert-butyl-2-chloro-phenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chloro-phenyl]-1,1-dimethyl-prop-2-ynoxy]-n-methyl-acetamide (C27H30Cl2N6O3S)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=CC(=C(C=C1)N2C(=NN=N2)SCC(=O)NC3=C(C=C(C=C3)C#CC(C)(C)OCC(=O)NC)Cl)Cl

InChI

InChI=1S/C27H30Cl2N6O3S/c1-26(2,3)18-8-10-22(20(29)14-18)35-25(32-33-34-35)39-16-24(37)31-21-9-7-17(13-19(21)28)11-12-27(4,5)38-15-23(36)30-6/h7-10,13-14H,15-16H2,1-6H3,(H,30,36)(H,31,37)

InChIKey

CTLXMYDLSLXDNW-UHFFFAOYSA-N

Compound name

2-[4-[4-[[2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chlorophenyl]-2-methylbut-3-yn-2-yl]oxy-N-methylacetamide

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]+	589.15498	243.7
[M+Na]+	611.13692	250.7
[M-H]-	587.14042	245.1
[M+NH4]+	606.18152	244.1
[M+K]+	627.11086	243.4
[M+H-H2O]+	571.14496	227.3
[M+HCOO]-	633.14590	239.4
[M+CH3COO]-	647.16155	255.0
[M+Na-2H]-	609.12237	238.5
[M]+	588.14715	245.2
[M]-	588.14825	245.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

589.15498

243.7

[M+Na]+

611.13692

250.7

[M-H]-

587.14042

245.1

[M+NH4]+

606.18152

244.1

[M+K]+

627.11086

243.4

[M+H-H2O]+

571.14496

227.3

[M+HCOO]-

633.14590

239.4

[M+CH3COO]-

647.16155

255.0

[M+Na-2H]-

609.12237

238.5

[M]+

588.14715

245.2

[M]-

588.14825

245.2

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

2-[3-[4-[[2-[1-(4-tert-butyl-2-chloro-phenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chloro-phenyl]-1,1-dimethyl-prop-2-ynoxy]-n-methyl-acetamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe