PubChemLite - 11-methoxymacusine a (C23H29N2O4)

Structural Information

Molecular Formula

SMILES

C/C=C\1/C[N+]2([C@H]3C[C@@H]1C([C@@H]2CC4=C3NC5=C4C=CC(=C5)OC)(CO)C(=O)OC)C

InChI

InChI=1S/C23H29N2O4/c1-5-13-11-25(2)19-10-17(13)23(12-26,22(27)29-4)20(25)9-16-15-7-6-14(28-3)8-18(15)24-21(16)19/h5-8,17,19-20,24,26H,9-12H2,1-4H3/q+1/b13-5-/t17-,19-,20-,23?,25?/m0/s1

InChIKey

SPASEIHQPSFZGV-VDOGQTIGSA-N

Compound name

methyl (1S,12S,14S,15E)-15-ethylidene-13-(hydroxymethyl)-6-methoxy-17-methyl-3-aza-17-azoniapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraene-13-carboxylate

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]+	398.22002	191.5
[M+Na]+	420.20196	196.8
[M-H]-	396.20546	187.3
[M+NH4]+	415.24656	210.4
[M+K]+	436.17590	185.0
[M+H-H2O]+	380.21000	184.5
[M+HCOO]-	442.21094	193.0
[M+CH3COO]-	456.22659	218.6
[M+Na-2H]-	418.18741	198.9
[M]+	397.21219	193.9
[M]-	397.21329	193.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

398.22002

191.5

[M+Na]+

420.20196

196.8

[M-H]-

396.20546

187.3

[M+NH4]+

415.24656

210.4

[M+K]+

436.17590

185.0

[M+H-H2O]+

380.21000

184.5

[M+HCOO]-

442.21094

193.0

[M+CH3COO]-

456.22659

218.6

[M+Na-2H]-

418.18741

198.9

[M]+

397.21219

193.9

[M]-

397.21329

193.9

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

11-methoxymacusine a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe