PubChemLite - 4-[[2-[1-(4-tert-butyl-2-chloro-phenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chloro-n-[(3,4-dihydroxyphenyl)methyl]benzamide (C27H26Cl2N6O4S)

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(=O)NCC4=CC(=C(C=C4)O)O)Cl)Cl

InChI

InChI=1S/C27H26Cl2N6O4S/c1-27(2,3)17-6-8-21(19(29)12-17)35-26(32-33-34-35)40-14-24(38)31-20-7-5-16(11-18(20)28)25(39)30-13-15-4-9-22(36)23(37)10-15/h4-12,36-37H,13-14H2,1-3H3,(H,30,39)(H,31,38)

InChIKey

STBGCGOELWXNIE-UHFFFAOYSA-N

Compound name

4-[[2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chloro-N-[(3,4-dihydroxyphenyl)methyl]benzamide

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]+	601.11858	234.8
[M+Na]+	623.10052	241.4
[M-H]-	599.10402	241.0
[M+NH4]+	618.14512	234.4
[M+K]+	639.07446	233.7
[M+H-H2O]+	583.10856	225.1
[M+HCOO]-	645.10950	235.3
[M+CH3COO]-	659.12515	254.3
[M+Na-2H]-	621.08597	232.0
[M]+	600.11075	241.9
[M]-	600.11185	241.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

601.11858

234.8

[M+Na]+

623.10052

241.4

[M-H]-

599.10402

241.0

[M+NH4]+

618.14512

234.4

[M+K]+

639.07446

233.7

[M+H-H2O]+

583.10856

225.1

[M+HCOO]-

645.10950

235.3

[M+CH3COO]-

659.12515

254.3

[M+Na-2H]-

621.08597

232.0

[M]+

600.11075

241.9

[M]-

600.11185

241.9

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

4-[[2-[1-(4-tert-butyl-2-chloro-phenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chloro-n-[(3,4-dihydroxyphenyl)methyl]benzamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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