PubChemLite - Macarpine (C22H18NO6)

Structural Information

Molecular Formula

SMILES

C[N+]1=CC2=C3C(=CC(=C2C4=C1C5=CC6=C(C=C5C(=C4)OC)OCO6)OC)OCO3

InChI

InChI=1S/C22H18NO6/c1-23-8-14-20(18(25-3)7-19-22(14)29-10-28-19)13-6-15(24-2)11-4-16-17(27-9-26-16)5-12(11)21(13)23/h4-8H,9-10H2,1-3H3/q+1

InChIKey

SBVRPBAVNZNLKX-UHFFFAOYSA-N

Compound name

11,15-dimethoxy-24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(13),2,4(8),9,11,14,16,21,23-nonaene

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]+	393.12068	189.2
[M+Na]+	415.10262	200.9
[M-H]-	391.10612	200.2
[M+NH4]+	410.14722	202.3
[M+K]+	431.07656	195.8
[M+H-H2O]+	375.11066	185.4
[M+HCOO]-	437.11160	202.7
[M+CH3COO]-	451.12725	200.8
[M+Na-2H]-	413.08807	196.3
[M]+	392.11285	199.5
[M]-	392.11395	199.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

393.12068

189.2

[M+Na]+

415.10262

200.9

[M-H]-

391.10612

200.2

[M+NH4]+

410.14722

202.3

[M+K]+

431.07656

195.8

[M+H-H2O]+

375.11066

185.4

[M+HCOO]-

437.11160

202.7

[M+CH3COO]-

451.12725

200.8

[M+Na-2H]-

413.08807

196.3

[M]+

392.11285

199.5

[M]-

392.11395

199.5

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

Macarpine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe