PubChemLite - Chembl2261662 (C31H28N2O7S)

Structural Information

Molecular Formula

SMILES

CC(=O)OC1=C(C=C(C=C1)/C=C/C(=O)NC2=CC=CC3=C2C=CC=C3S(=O)(=O)NCCC4=CC=CC=C4)OC(=O)C

InChI

InChI=1S/C31H28N2O7S/c1-21(34)39-28-16-14-24(20-29(28)40-22(2)35)15-17-31(36)33-27-12-6-11-26-25(27)10-7-13-30(26)41(37,38)32-19-18-23-8-4-3-5-9-23/h3-17,20,32H,18-19H2,1-2H3,(H,33,36)/b17-15+

InChIKey

SNOAOPNHZBYOGT-BMRADRMJSA-N

Compound name

[2-acetyloxy-4-[(E)-3-oxo-3-[[5-(2-phenylethylsulfamoyl)naphthalen-1-yl]amino]prop-1-enyl]phenyl] acetate

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]+	573.16902	235.7
[M+Na]+	595.15096	237.9
[M-H]-	571.15446	244.4
[M+NH4]+	590.19556	238.6
[M+K]+	611.12490	233.7
[M+H-H2O]+	555.15900	224.3
[M+HCOO]-	617.15994	249.4
[M+CH3COO]-	631.17559	255.6
[M+Na-2H]-	593.13641	236.9
[M]+	572.16119	241.5
[M]-	572.16229	241.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

573.16902

235.7

[M+Na]+

595.15096

237.9

[M-H]-

571.15446

244.4

[M+NH4]+

590.19556

238.6

[M+K]+

611.12490

233.7

[M+H-H2O]+

555.15900

224.3

[M+HCOO]-

617.15994

249.4

[M+CH3COO]-

631.17559

255.6

[M+Na-2H]-

593.13641

236.9

[M]+

572.16119

241.5

[M]-

572.16229

241.5

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

Chembl2261662

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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