PubChemLite - 10-hydroxy-17-o-methylakagerine (C21H26N2O3)

Structural Information

Molecular Formula

SMILES

C/C=C(\C=O)/[C@@H]1C[C@H]2C3=C(CCN2C)C4=C(N3[C@H](C1)OC)C=CC(=C4)O

InChI

InChI=1S/C21H26N2O3/c1-4-13(12-24)14-9-19-21-16(7-8-22(19)2)17-11-15(25)5-6-18(17)23(21)20(10-14)26-3/h4-6,11-12,14,19-20,25H,7-10H2,1-3H3/b13-4+/t14-,19+,20+/m1/s1

InChIKey

KQIJOWWBWNZTPC-XTEKPLMPSA-N

Compound name

(Z)-2-[(5S,7R,9S)-14-hydroxy-9-methoxy-4-methyl-4,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraen-7-yl]but-2-enal

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]+	355.20162	186.9
[M+Na]+	377.18356	194.2
[M-H]-	353.18706	190.2
[M+NH4]+	372.22816	201.6
[M+K]+	393.15750	191.9
[M+H-H2O]+	337.19160	180.2
[M+HCOO]-	399.19254	198.9
[M+CH3COO]-	413.20819	195.8
[M+Na-2H]-	375.16901	186.5
[M]+	354.19379	186.3
[M]-	354.19489	186.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

355.20162

186.9

[M+Na]+

377.18356

194.2

[M-H]-

353.18706

190.2

[M+NH4]+

372.22816

201.6

[M+K]+

393.15750

191.9

[M+H-H2O]+

337.19160

180.2

[M+HCOO]-

399.19254

198.9

[M+CH3COO]-

413.20819

195.8

[M+Na-2H]-

375.16901

186.5

[M]+

354.19379

186.3

[M]-

354.19489

186.3

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

10-hydroxy-17-o-methylakagerine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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