PubChemLite - 1h-thioxantheno[2,1,9-def]isoquinoline-1,3(2h)-dione, 5-methoxy-2-(3-methoxypropyl)-11-nitro- (C23H18N2O6S)

Structural Information

Molecular Formula

SMILES

COCCCN1C(=O)C2=CC(=C3C4=CC=CC=C4SC5=C(C=C(C2=C35)C1=O)OC)[N+](=O)[O-]

InChI

InChI=1S/C23H18N2O6S/c1-30-9-5-8-24-22(26)13-10-15(25(28)29)19-12-6-3-4-7-17(12)32-21-16(31-2)11-14(23(24)27)18(13)20(19)21/h3-4,6-7,10-11H,5,8-9H2,1-2H3

InChIKey

YSDPVJADGZAOBX-UHFFFAOYSA-N

Compound name

10-methoxy-14-(3-methoxypropyl)-18-nitro-8-thia-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(18),2,4,6,9,11,16,19-octaene-13,15-dione

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]+	451.09584	203.5
[M+Na]+	473.07778	212.4
[M-H]-	449.08128	208.4
[M+NH4]+	468.12238	214.7
[M+K]+	489.05172	203.7
[M+H-H2O]+	433.08582	197.1
[M+HCOO]-	495.08676	217.6
[M+CH3COO]-	509.10241	230.6
[M+Na-2H]-	471.06323	213.2
[M]+	450.08801	215.2
[M]-	450.08911	215.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

451.09584

203.5

[M+Na]+

473.07778

212.4

[M-H]-

449.08128

208.4

[M+NH4]+

468.12238

214.7

[M+K]+

489.05172

203.7

[M+H-H2O]+

433.08582

197.1

[M+HCOO]-

495.08676

217.6

[M+CH3COO]-

509.10241

230.6

[M+Na-2H]-

471.06323

213.2

[M]+

450.08801

215.2

[M]-

450.08911

215.2

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

1h-thioxantheno[2,1,9-def]isoquinoline-1,3(2h)-dione, 5-methoxy-2-(3-methoxypropyl)-11-nitro-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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