PubChemLite - Benzamide, n-(2-amino-2-methylpropyl)-4-[[[[5-bromo-4-(4-ethyl-1-naphthalenyl)-4h-1,2,4-triazol-3-yl]thio]acetyl]amino]-3-chloro- (C27H28BrClN6O2S)

Structural Information

Molecular Formula

SMILES

CCC1=CC=C(C2=CC=CC=C12)N3C(=NN=C3Br)SCC(=O)NC4=C(C=C(C=C4)C(=O)NCC(C)(C)N)Cl

InChI

InChI=1S/C27H28BrClN6O2S/c1-4-16-10-12-22(19-8-6-5-7-18(16)19)35-25(28)33-34-26(35)38-14-23(36)32-21-11-9-17(13-20(21)29)24(37)31-15-27(2,3)30/h5-13H,4,14-15,30H2,1-3H3,(H,31,37)(H,32,36)

InChIKey

ZSPJFVOZOCHFIZ-UHFFFAOYSA-N

Compound name

N-(2-amino-2-methylpropyl)-4-[[2-[[5-bromo-4-(4-ethylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chlorobenzamide

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]+	615.09398	226.9
[M+Na]+	637.07592	236.6
[M-H]-	613.07942	236.1
[M+NH4]+	632.12052	233.0
[M+K]+	653.04986	221.2
[M+H-H2O]+	597.08396	223.3
[M+HCOO]-	659.08490	234.5
[M+CH3COO]-	673.10055	258.1
[M+Na-2H]-	635.06137	228.4
[M]+	614.08615	251.6
[M]-	614.08725	251.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

615.09398

226.9

[M+Na]+

637.07592

236.6

[M-H]-

613.07942

236.1

[M+NH4]+

632.12052

233.0

[M+K]+

653.04986

221.2

[M+H-H2O]+

597.08396

223.3

[M+HCOO]-

659.08490

234.5

[M+CH3COO]-

673.10055

258.1

[M+Na-2H]-

635.06137

228.4

[M]+

614.08615

251.6

[M]-

614.08725

251.6

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

Benzamide, n-(2-amino-2-methylpropyl)-4-[[[[5-bromo-4-(4-ethyl-1-naphthalenyl)-4h-1,2,4-triazol-3-yl]thio]acetyl]amino]-3-chloro-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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