PubChemLite - 606962-65-6 (C23H24N4O4S)

Structural Information

Molecular Formula

SMILES

CCOCCCN1C2=C(C=C(C1=N)S(=O)(=O)C3=CC=C(C=C3)C)C(=O)N4C=CC=CC4=N2

InChI

InChI=1S/C23H24N4O4S/c1-3-31-14-6-13-27-21(24)19(32(29,30)17-10-8-16(2)9-11-17)15-18-22(27)25-20-7-4-5-12-26(20)23(18)28/h4-5,7-12,15,24H,3,6,13-14H2,1-2H3

InChIKey

UOKLDHZYTBBRNX-UHFFFAOYSA-N

Compound name

7-(3-ethoxypropyl)-6-imino-5-(4-methylphenyl)sulfonyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one

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]+	453.15910	210.2
[M+Na]+	475.14104	221.2
[M-H]-	451.14454	215.4
[M+NH4]+	470.18564	217.3
[M+K]+	491.11498	213.4
[M+H-H2O]+	435.14908	199.4
[M+HCOO]-	497.15002	223.6
[M+CH3COO]-	511.16567	234.1
[M+Na-2H]-	473.12649	216.1
[M]+	452.15127	218.3
[M]-	452.15237	218.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

453.15910

210.2

[M+Na]+

475.14104

221.2

[M-H]-

451.14454

215.4

[M+NH4]+

470.18564

217.3

[M+K]+

491.11498

213.4

[M+H-H2O]+

435.14908

199.4

[M+HCOO]-

497.15002

223.6

[M+CH3COO]-

511.16567

234.1

[M+Na-2H]-

473.12649

216.1

[M]+

452.15127

218.3

[M]-

452.15237

218.3

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

606962-65-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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