PubChemLite - Ergometrine (C19H23N3O2)

Structural Information

Molecular Formula

SMILES

C[C@@H](CO)NC(=O)[C@H]1CN([C@@H]2CC3=CNC4=CC=CC(=C34)C2=C1)C

InChI

InChI=1S/C19H23N3O2/c1-11(10-23)21-19(24)13-6-15-14-4-3-5-16-18(14)12(8-20-16)7-17(15)22(2)9-13/h3-6,8,11,13,17,20,23H,7,9-10H2,1-2H3,(H,21,24)/t11-,13+,17+/m0/s1

InChIKey

WVVSZNPYNCNODU-XTQGRXLLSA-N

Compound name

(6aR,9R)-N-[(2S)-1-hydroxypropan-2-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide

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]+	326.18630	177.3
[M+Na]+	348.16824	183.4
[M-H]-	324.17174	177.3
[M+NH4]+	343.21284	192.2
[M+K]+	364.14218	177.4
[M+H-H2O]+	308.17628	169.5
[M+HCOO]-	370.17722	189.5
[M+CH3COO]-	384.19287	185.7
[M+Na-2H]-	346.15369	179.7
[M]+	325.17847	175.9
[M]-	325.17957	175.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

326.18630

177.3

[M+Na]+

348.16824

183.4

[M-H]-

324.17174

177.3

[M+NH4]+

343.21284

192.2

[M+K]+

364.14218

177.4

[M+H-H2O]+

308.17628

169.5

[M+HCOO]-

370.17722

189.5

[M+CH3COO]-

384.19287

185.7

[M+Na-2H]-

346.15369

179.7

[M]+

325.17847

175.9

[M]-

325.17957

175.9

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

Ergometrine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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