PubChemLite - 2-[4-[[2-[1-(4-tert-butyl-2-chloro-phenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chloro-phenoxy]-n-(2-furylmethyl)acetamide (C26H26Cl2N6O4S)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=CC(=C(C=C1)N2C(=NN=N2)SCC(=O)NC3=C(C=C(C=C3)OCC(=O)NCC4=CC=CO4)Cl)Cl

InChI

InChI=1S/C26H26Cl2N6O4S/c1-26(2,3)16-6-9-22(20(28)11-16)34-25(31-32-33-34)39-15-24(36)30-21-8-7-17(12-19(21)27)38-14-23(35)29-13-18-5-4-10-37-18/h4-12H,13-15H2,1-3H3,(H,29,35)(H,30,36)

InChIKey

MHBMJZWFDZUIOW-UHFFFAOYSA-N

Compound name

2-[4-[[2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chlorophenoxy]-N-(furan-2-ylmethyl)acetamide

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]+	589.11858	236.9
[M+Na]+	611.10052	244.5
[M-H]-	587.10402	246.8
[M+NH4]+	606.14512	238.7
[M+K]+	627.07446	239.1
[M+H-H2O]+	571.10856	226.8
[M+HCOO]-	633.10950	241.9
[M+CH3COO]-	647.12515	252.3
[M+Na-2H]-	609.08597	233.7
[M]+	588.11075	248.6
[M]-	588.11185	248.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

589.11858

236.9

[M+Na]+

611.10052

244.5

[M-H]-

587.10402

246.8

[M+NH4]+

606.14512

238.7

[M+K]+

627.07446

239.1

[M+H-H2O]+

571.10856

226.8

[M+HCOO]-

633.10950

241.9

[M+CH3COO]-

647.12515

252.3

[M+Na-2H]-

609.08597

233.7

[M]+

588.11075

248.6

[M]-

588.11185

248.6

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

2-[4-[[2-[1-(4-tert-butyl-2-chloro-phenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chloro-phenoxy]-n-(2-furylmethyl)acetamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe