PubChemLite - 3-epimacronine (C18H19NO5)

Structural Information

Molecular Formula

SMILES

CN1C[C@H]2[C@]3([C@@H]1C[C@@H](C=C3)OC)C4=CC5=C(C=C4C(=O)O2)OCO5

InChI

InChI=1S/C18H19NO5/c1-19-8-16-18(4-3-10(21-2)5-15(18)19)12-7-14-13(22-9-23-14)6-11(12)17(20)24-16/h3-4,6-7,10,15-16H,5,8-9H2,1-2H3/t10-,15+,16+,18+/m1/s1

InChIKey

YEISBJOTHHFANE-NJVUAGGXSA-N

Compound name

(1S,13R,16S,18S)-18-methoxy-15-methyl-5,7,12-trioxa-15-azapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9,19-tetraen-11-one

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]+	330.13358	171.4
[M+Na]+	352.11552	180.3
[M-H]-	328.11902	179.6
[M+NH4]+	347.16012	189.2
[M+K]+	368.08946	179.7
[M+H-H2O]+	312.12356	165.7
[M+HCOO]-	374.12450	183.2
[M+CH3COO]-	388.14015	183.0
[M+Na-2H]-	350.10097	174.4
[M]+	329.12575	174.7
[M]-	329.12685	174.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

330.13358

171.4

[M+Na]+

352.11552

180.3

[M-H]-

328.11902

179.6

[M+NH4]+

347.16012

189.2

[M+K]+

368.08946

179.7

[M+H-H2O]+

312.12356

165.7

[M+HCOO]-

374.12450

183.2

[M+CH3COO]-

388.14015

183.0

[M+Na-2H]-

350.10097

174.4

[M]+

329.12575

174.7

[M]-

329.12685

174.7

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

3-epimacronine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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