PubChemLite - Spd-502 (C24H28N4O7S)

Structural Information

Molecular Formula

SMILES

CN1CCC2=C(C1)C3=C(C=C2C4=CC=C(C=C4)S(=O)(=O)N(C)C)/C(=N/OC(CCO)C(=O)O)/C(=O)N3

InChI

InChI=1S/C24H28N4O7S/c1-27(2)36(33,34)15-6-4-14(5-7-15)17-12-18-21(19-13-28(3)10-8-16(17)19)25-23(30)22(18)26-35-20(9-11-29)24(31)32/h4-7,12,20,29H,8-11,13H2,1-3H3,(H,31,32)(H,25,26,30)

InChIKey

CFJRSKULEDUDKL-UHFFFAOYSA-N

Compound name

2-[(Z)-[5-[4-(dimethylsulfamoyl)phenyl]-8-methyl-2-oxo-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-3-ylidene]amino]oxy-4-hydroxybutanoic 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]+	517.17513	215.7
[M+Na]+	539.15707	218.7
[M-H]-	515.16057	219.3
[M+NH4]+	534.20167	221.4
[M+K]+	555.13101	216.0
[M+H-H2O]+	499.16511	208.4
[M+HCOO]-	561.16605	222.8
[M+CH3COO]-	575.18170	247.1
[M+Na-2H]-	537.14252	215.5
[M]+	516.16730	219.3
[M]-	516.16840	219.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

517.17513

215.7

[M+Na]+

539.15707

218.7

[M-H]-

515.16057

219.3

[M+NH4]+

534.20167

221.4

[M+K]+

555.13101

216.0

[M+H-H2O]+

499.16511

208.4

[M+HCOO]-

561.16605

222.8

[M+CH3COO]-

575.18170

247.1

[M+Na-2H]-

537.14252

215.5

[M]+

516.16730

219.3

[M]-

516.16840

219.3

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

Spd-502

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe