PubChemLite - Chembl2261660 (C29H24N2O7S)

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)NC4=CC=CC=C4)OC(=O)C

InChI

InChI=1S/C29H24N2O7S/c1-19(32)37-26-16-14-21(18-27(26)38-20(2)33)15-17-29(34)30-25-12-6-11-24-23(25)10-7-13-28(24)39(35,36)31-22-8-4-3-5-9-22/h3-18,31H,1-2H3,(H,30,34)/b17-15+

InChIKey

UGICWTHOSARLOE-BMRADRMJSA-N

Compound name

[2-acetyloxy-4-[(E)-3-oxo-3-[[5-(phenylsulfamoyl)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]+	545.13771	227.5
[M+Na]+	567.11965	230.6
[M-H]-	543.12315	236.7
[M+NH4]+	562.16425	231.6
[M+K]+	583.09359	226.7
[M+H-H2O]+	527.12769	216.5
[M+HCOO]-	589.12863	241.9
[M+CH3COO]-	603.14428	250.1
[M+Na-2H]-	565.10510	229.6
[M]+	544.12988	232.7
[M]-	544.13098	232.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

545.13771

227.5

[M+Na]+

567.11965

230.6

[M-H]-

543.12315

236.7

[M+NH4]+

562.16425

231.6

[M+K]+

583.09359

226.7

[M+H-H2O]+

527.12769

216.5

[M+HCOO]-

589.12863

241.9

[M+CH3COO]-

603.14428

250.1

[M+Na-2H]-

565.10510

229.6

[M]+

544.12988

232.7

[M]-

544.13098

232.7

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

Chembl2261660

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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