PubChemLite - 2-acetamido-n-[4-[[2-[1-(4-tert-butyl-2-chloro-phenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chloro-phenyl]-2-phenyl-acetamide (C29H29Cl2N7O3S)

Structural Information

Molecular Formula

SMILES

CC(=O)NC(C1=CC=CC=C1)C(=O)NC2=CC(=C(C=C2)NC(=O)CSC3=NN=NN3C4=C(C=C(C=C4)C(C)(C)C)Cl)Cl

InChI

InChI=1S/C29H29Cl2N7O3S/c1-17(39)32-26(18-8-6-5-7-9-18)27(41)33-20-11-12-23(21(30)15-20)34-25(40)16-42-28-35-36-37-38(28)24-13-10-19(14-22(24)31)29(2,3)4/h5-15,26H,16H2,1-4H3,(H,32,39)(H,33,41)(H,34,40)

InChIKey

WINPVUQWRBHWDZ-UHFFFAOYSA-N

Compound name

2-acetamido-N-[4-[[2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chlorophenyl]-2-phenylacetamide

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]+	626.15022	240.5
[M+Na]+	648.13216	244.7
[M-H]-	624.13566	248.5
[M+NH4]+	643.17676	239.6
[M+K]+	664.10610	237.9
[M+H-H2O]+	608.14020	229.8
[M+HCOO]-	670.14114	242.5
[M+CH3COO]-	684.15679	264.2
[M+Na-2H]-	646.11761	238.2
[M]+	625.14239	247.4
[M]-	625.14349	247.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

626.15022

240.5

[M+Na]+

648.13216

244.7

[M-H]-

624.13566

248.5

[M+NH4]+

643.17676

239.6

[M+K]+

664.10610

237.9

[M+H-H2O]+

608.14020

229.8

[M+HCOO]-

670.14114

242.5

[M+CH3COO]-

684.15679

264.2

[M+Na-2H]-

646.11761

238.2

[M]+

625.14239

247.4

[M]-

625.14349

247.4

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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