PubChemLite - 1-((6-methyl-delta-9,10-ergolen-8-beta-yl)methyl)-2,4(1h,3h)-dihydropyrimidinedione n6-oxide (C20H20N4O3)

Structural Information

Molecular Formula

SMILES

C[N+]1(C[C@@H](C=C2[C@H]1CC3=CNC4=CC=CC2=C34)CN5C=CC(=O)NC5=O)[O-]

InChI

InChI=1S/C20H20N4O3/c1-24(27)11-12(10-23-6-5-18(25)22-20(23)26)7-15-14-3-2-4-16-19(14)13(9-21-16)8-17(15)24/h2-7,9,12,17,21H,8,10-11H2,1H3,(H,22,25,26)/t12-,17+,24?/m0/s1

InChIKey

AGIGDXIBVLOVGS-MRWNPYHFSA-N

Compound name

1-[[(6aR,9S)-7-methyl-7-oxido-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-7-ium-9-yl]methyl]pyrimidine-2,4-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]+	365.16081	185.0
[M+Na]+	387.14275	194.3
[M-H]-	363.14625	185.5
[M+NH4]+	382.18735	196.6
[M+K]+	403.11669	180.6
[M+H-H2O]+	347.15079	178.6
[M+HCOO]-	409.15173	195.2
[M+CH3COO]-	423.16738	202.9
[M+Na-2H]-	385.12820	191.9
[M]+	364.15298	181.3
[M]-	364.15408	181.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

365.16081

185.0

[M+Na]+

387.14275

194.3

[M-H]-

363.14625

185.5

[M+NH4]+

382.18735

196.6

[M+K]+

403.11669

180.6

[M+H-H2O]+

347.15079

178.6

[M+HCOO]-

409.15173

195.2

[M+CH3COO]-

423.16738

202.9

[M+Na-2H]-

385.12820

191.9

[M]+

364.15298

181.3

[M]-

364.15408

181.3

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

1-((6-methyl-delta-9,10-ergolen-8-beta-yl)methyl)-2,4(1h,3h)-dihydropyrimidinedione n6-oxide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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