PubChemLite - Chembl232962 (C25H24Cl2N6O3S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H24Cl2N6O3S/c1-25(2,28-13-23(35)36)10-9-15-3-7-20(18(26)11-15)29-22(34)14-37-24-30-31-32-33(24)21-8-6-17(12-19(21)27)16-4-5-16/h3,6-8,11-12,16,28H,4-5,13-14H2,1-2H3,(H,29,34)(H,35,36)

InChIKey

YCNRDJWVQRPBNZ-UHFFFAOYSA-N

Compound name

2-[[4-[3-chloro-4-[[2-[1-(2-chloro-4-cyclopropylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl]-2-methylbut-3-yn-2-yl]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]+	559.10805	218.8
[M+Na]+	581.08999	231.2
[M-H]-	557.09349	222.9
[M+NH4]+	576.13459	217.4
[M+K]+	597.06393	218.9
[M+H-H2O]+	541.09803	206.5
[M+HCOO]-	603.09897	218.6
[M+CH3COO]-	617.11462	248.0
[M+Na-2H]-	579.07544	216.0
[M]+	558.10022	221.6
[M]-	558.10132	221.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

559.10805

218.8

[M+Na]+

581.08999

231.2

[M-H]-

557.09349

222.9

[M+NH4]+

576.13459

217.4

[M+K]+

597.06393

218.9

[M+H-H2O]+

541.09803

206.5

[M+HCOO]-

603.09897

218.6

[M+CH3COO]-

617.11462

248.0

[M+Na-2H]-

579.07544

216.0

[M]+

558.10022

221.6

[M]-

558.10132

221.6

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

Chembl232962

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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