PubChemLite - 133276-53-6 (C25H25ClN2O4S)

Structural Information

Molecular Formula

SMILES

C1=CC(=CN=C1)/C(=C/CCCC(=O)O)/C2=CC=C(C=C2)CCNS(=O)(=O)C3=CC=C(C=C3)Cl

InChI

InChI=1S/C25H25ClN2O4S/c26-22-11-13-23(14-12-22)33(31,32)28-17-15-19-7-9-20(10-8-19)24(5-1-2-6-25(29)30)21-4-3-16-27-18-21/h3-5,7-14,16,18,28H,1-2,6,15,17H2,(H,29,30)/b24-5+

InChIKey

LGHLGTHRJNIRCA-ZXKDJJQISA-N

Compound name

(E)-6-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]-6-pyridin-3-ylhex-5-enoic 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]+	485.12962	212.8
[M+Na]+	507.11156	217.2
[M-H]-	483.11506	218.9
[M+NH4]+	502.15616	218.4
[M+K]+	523.08550	209.0
[M+H-H2O]+	467.11960	203.3
[M+HCOO]-	529.12054	221.4
[M+CH3COO]-	543.13619	232.0
[M+Na-2H]-	505.09701	213.2
[M]+	484.12179	217.2
[M]-	484.12289	217.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

485.12962

212.8

[M+Na]+

507.11156

217.2

[M-H]-

483.11506

218.9

[M+NH4]+

502.15616

218.4

[M+K]+

523.08550

209.0

[M+H-H2O]+

467.11960

203.3

[M+HCOO]-

529.12054

221.4

[M+CH3COO]-

543.13619

232.0

[M+Na-2H]-

505.09701

213.2

[M]+

484.12179

217.2

[M]-

484.12289

217.2

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

133276-53-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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