PubChemLite - 6,7-dimethoxy-16,4a-dihydro-1h,2h,3h,13h,4ah-1,3-oxazaperhydroino[3'',2''-6',5']phenanthridino[4',3'-2,1]benzo[4,5-d]1,3-dioxolane (C23H21NO5)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C2C3=C(C4=CC5=C(C=C4C=C3)OCO5)N6CCCOC6C2=C1)OC

InChI

InChI=1S/C23H21NO5/c1-25-18-10-16-14-5-4-13-8-20-21(29-12-28-20)9-15(13)22(14)24-6-3-7-27-23(24)17(16)11-19(18)26-2/h4-5,8-11,23H,3,6-7,12H2,1-2H3

InChIKey

GYAUAFUNXVLDIH-UHFFFAOYSA-N

Compound name

4,5-dimethoxy-9,18,20-trioxa-13-azahexacyclo[12.11.0.02,7.08,13.015,23.017,21]pentacosa-1(14),2,4,6,15,17(21),22,24-octaene

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]+	392.14925	187.4
[M+Na]+	414.13119	195.8
[M-H]-	390.13469	195.4
[M+NH4]+	409.17579	199.8
[M+K]+	430.10513	194.3
[M+H-H2O]+	374.13923	177.9
[M+HCOO]-	436.14017	196.8
[M+CH3COO]-	450.15582	197.0
[M+Na-2H]-	412.11664	192.1
[M]+	391.14142	191.6
[M]-	391.14252	191.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

392.14925

187.4

[M+Na]+

414.13119

195.8

[M-H]-

390.13469

195.4

[M+NH4]+

409.17579

199.8

[M+K]+

430.10513

194.3

[M+H-H2O]+

374.13923

177.9

[M+HCOO]-

436.14017

196.8

[M+CH3COO]-

450.15582

197.0

[M+Na-2H]-

412.11664

192.1

[M]+

391.14142

191.6

[M]-

391.14252

191.6

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

6,7-dimethoxy-16,4a-dihydro-1h,2h,3h,13h,4ah-1,3-oxazaperhydroino[3'',2''-6',5']phenanthridino[4',3'-2,1]benzo[4,5-d]1,3-dioxolane

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe