PubChemLite - Chembl231777 (C26H26Cl2N6O3S)

Structural Information

Molecular Formula

SMILES

CC(C)(CNCC(=O)O)C#CC1=CC(=C(C=C1)NC(=O)CSC2=NN=NN2C3=C(C=C(C=C3)C4CC4)Cl)Cl

InChI

InChI=1S/C26H26Cl2N6O3S/c1-26(2,15-29-13-24(36)37)10-9-16-3-7-21(19(27)11-16)30-23(35)14-38-25-31-32-33-34(25)22-8-6-18(12-20(22)28)17-4-5-17/h3,6-8,11-12,17,29H,4-5,13-15H2,1-2H3,(H,30,35)(H,36,37)

InChIKey

LYSDBGPVDHWBSR-UHFFFAOYSA-N

Compound name

2-[[4-[3-chloro-4-[[2-[1-(2-chloro-4-cyclopropylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl]-2,2-dimethylbut-3-ynyl]amino]acetic acid

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]+	573.12368	221.6
[M+Na]+	595.10562	233.6
[M-H]-	571.10912	225.6
[M+NH4]+	590.15022	219.8
[M+K]+	611.07956	221.2
[M+H-H2O]+	555.11366	209.2
[M+HCOO]-	617.11460	221.1
[M+CH3COO]-	631.13025	250.4
[M+Na-2H]-	593.09107	218.5
[M]+	572.11585	224.7
[M]-	572.11695	224.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

573.12368

221.6

[M+Na]+

595.10562

233.6

[M-H]-

571.10912

225.6

[M+NH4]+

590.15022

219.8

[M+K]+

611.07956

221.2

[M+H-H2O]+

555.11366

209.2

[M+HCOO]-

617.11460

221.1

[M+CH3COO]-

631.13025

250.4

[M+Na-2H]-

593.09107

218.5

[M]+

572.11585

224.7

[M]-

572.11695

224.7

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

Chembl231777

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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