PubChemLite - 624726-29-0 (C25H28N4O6S)

Structural Information

Molecular Formula

SMILES

CCOC(=O)CN1C2=CC=CC=C2C(=C1O)N=NC(=O)C3CCN(CC3)S(=O)(=O)C4=CC=C(C=C4)C

InChI

InChI=1S/C25H28N4O6S/c1-3-35-22(30)16-29-21-7-5-4-6-20(21)23(25(29)32)26-27-24(31)18-12-14-28(15-13-18)36(33,34)19-10-8-17(2)9-11-19/h4-11,18,32H,3,12-16H2,1-2H3

InChIKey

JTIOLTVEJLGLEA-UHFFFAOYSA-N

Compound name

ethyl 2-[2-hydroxy-3-[[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]diazenyl]indol-1-yl]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]+	513.18028	220.2
[M+Na]+	535.16222	225.0
[M-H]-	511.16572	229.2
[M+NH4]+	530.20682	226.4
[M+K]+	551.13616	221.4
[M+H-H2O]+	495.17026	210.3
[M+HCOO]-	557.17120	233.9
[M+CH3COO]-	571.18685	245.8
[M+Na-2H]-	533.14767	220.4
[M]+	512.17245	225.8
[M]-	512.17355	225.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

513.18028

220.2

[M+Na]+

535.16222

225.0

[M-H]-

511.16572

229.2

[M+NH4]+

530.20682

226.4

[M+K]+

551.13616

221.4

[M+H-H2O]+

495.17026

210.3

[M+HCOO]-

557.17120

233.9

[M+CH3COO]-

571.18685

245.8

[M+Na-2H]-

533.14767

220.4

[M]+

512.17245

225.8

[M]-

512.17355

225.8

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

624726-29-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe