PubChemLite - Aricine (C22H26N2O4)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@@H]2CN3CCC4=C([C@@H]3C[C@@H]2C(=CO1)C(=O)OC)NC5=C4C=C(C=C5)OC

InChI

InChI=1S/C22H26N2O4/c1-12-17-10-24-7-6-14-16-8-13(26-2)4-5-19(16)23-21(14)20(24)9-15(17)18(11-28-12)22(25)27-3/h4-5,8,11-12,15,17,20,23H,6-7,9-10H2,1-3H3/t12-,15-,17-,20-/m0/s1

InChIKey

DTDADHMBRZKXSC-GKASHWOUSA-N

Compound name

methyl (1S,15S,16S,20S)-7-methoxy-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,18-pentaene-19-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]+	383.19655	191.1
[M+Na]+	405.17849	198.1
[M-H]-	381.18199	194.2
[M+NH4]+	400.22309	203.9
[M+K]+	421.15243	193.6
[M+H-H2O]+	365.18653	182.0
[M+HCOO]-	427.18747	199.4
[M+CH3COO]-	441.20312	199.2
[M+Na-2H]-	403.16394	191.8
[M]+	382.18872	191.5
[M]-	382.18982	191.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

383.19655

191.1

[M+Na]+

405.17849

198.1

[M-H]-

381.18199

194.2

[M+NH4]+

400.22309

203.9

[M+K]+

421.15243

193.6

[M+H-H2O]+

365.18653

182.0

[M+HCOO]-

427.18747

199.4

[M+CH3COO]-

441.20312

199.2

[M+Na-2H]-

403.16394

191.8

[M]+

382.18872

191.5

[M]-

382.18982

191.5

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

Aricine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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