PubChemLite - N-methylchelidonine methyl sulfate (C21H22NO5)

Structural Information

Molecular Formula

SMILES

C[N+]1(CC2=C(C=CC3=C2OCO3)C4C1C5=CC6=C(C=C5CC4O)OCO6)C

InChI

InChI=1S/C21H22NO5/c1-22(2)8-14-12(3-4-16-21(14)27-10-24-16)19-15(23)5-11-6-17-18(26-9-25-17)7-13(11)20(19)22/h3-4,6-7,15,19-20,23H,5,8-10H2,1-2H3/q+1

InChIKey

VPXMHZLQOYIERR-UHFFFAOYSA-N

Compound name

24,24-dimethyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-2,4(8),9,14(22),15,17(21)-hexaen-12-ol

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]+	369.15708	180.2
[M+Na]+	391.13902	189.0
[M-H]-	367.14252	188.2
[M+NH4]+	386.18362	195.5
[M+K]+	407.11296	182.2
[M+H-H2O]+	351.14706	176.6
[M+HCOO]-	413.14800	186.9
[M+CH3COO]-	427.16365	190.1
[M+Na-2H]-	389.12447	185.6
[M]+	368.14925	181.4
[M]-	368.15035	181.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

369.15708

180.2

[M+Na]+

391.13902

189.0

[M-H]-

367.14252

188.2

[M+NH4]+

386.18362

195.5

[M+K]+

407.11296

182.2

[M+H-H2O]+

351.14706

176.6

[M+HCOO]-

413.14800

186.9

[M+CH3COO]-

427.16365

190.1

[M+Na-2H]-

389.12447

185.6

[M]+

368.14925

181.4

[M]-

368.15035

181.4

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

N-methylchelidonine methyl sulfate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe