PubChemLite - (8-beta)-1-((6-methylergolin-8-yl)methyl)-2,4(1h,3h)-pyrimidinedione n(sup 6)-oxide (C20H22N4O3)

Structural Information

Molecular Formula

SMILES

C[N+]1(C[C@@H](C[C@H]2[C@H]1CC3=CNC4=CC=CC2=C34)CN5C=CC(=O)NC5=O)[O-]

InChI

InChI=1S/C20H22N4O3/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/h2-6,9,12,15,17,21H,7-8,10-11H2,1H3,(H,22,25,26)/t12-,15+,17+,24?/m0/s1

InChIKey

FVCDYYOIIAFIEM-RTOCZJPTSA-N

Compound name

1-[[(6aR,9S,10aR)-7-methyl-7-oxido-6,6a,8,9,10,10a-hexahydro-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]+	367.17648	186.0
[M+Na]+	389.15842	194.3
[M-H]-	365.16192	186.0
[M+NH4]+	384.20302	197.4
[M+K]+	405.13236	180.7
[M+H-H2O]+	349.16646	179.5
[M+HCOO]-	411.16740	194.8
[M+CH3COO]-	425.18305	203.3
[M+Na-2H]-	387.14387	191.9
[M]+	366.16865	180.9
[M]-	366.16975	180.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

367.17648

186.0

[M+Na]+

389.15842

194.3

[M-H]-

365.16192

186.0

[M+NH4]+

384.20302

197.4

[M+K]+

405.13236

180.7

[M+H-H2O]+

349.16646

179.5

[M+HCOO]-

411.16740

194.8

[M+CH3COO]-

425.18305

203.3

[M+Na-2H]-

387.14387

191.9

[M]+

366.16865

180.9

[M]-

366.16975

180.9

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

(8-beta)-1-((6-methylergolin-8-yl)methyl)-2,4(1h,3h)-pyrimidinedione n(sup 6)-oxide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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