PubChemLite - Simulanoquinoline (C37H34N2O7)

Structural Information

Molecular Formula

SMILES

CC1(C=CC2=C(O1)C3=C(C(=CC=C3)OC)N(C2=O)C)CC4C5=C(C=CC(=C5OC)OC)C6=C(N4C)C7=CC8=C(C=C7C=C6)OCO8

InChI

InChI=1S/C37H34N2O7/c1-37(15-14-24-34(46-37)23-8-7-9-27(41-4)33(23)39(3)36(24)40)18-26-31-21(12-13-28(42-5)35(31)43-6)22-11-10-20-16-29-30(45-19-44-29)17-25(20)32(22)38(26)2/h7-17,26H,18-19H2,1-6H3

InChIKey

NUVWARFQHKLGOS-UHFFFAOYSA-N

Compound name

2-[(1,2-dimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-yl)methyl]-7-methoxy-2,6-dimethylpyrano[3,2-c]quinolin-5-one

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]+	619.24388	255.6
[M+Na]+	641.22582	265.7
[M-H]-	617.22932	266.7
[M+NH4]+	636.27042	259.4
[M+K]+	657.19976	263.9
[M+H-H2O]+	601.23386	239.3
[M+HCOO]-	663.23480	260.6
[M+CH3COO]-	677.25045	260.9
[M+Na-2H]-	639.21127	254.4
[M]+	618.23605	266.1
[M]-	618.23715	266.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

619.24388

255.6

[M+Na]+

641.22582

265.7

[M-H]-

617.22932

266.7

[M+NH4]+

636.27042

259.4

[M+K]+

657.19976

263.9

[M+H-H2O]+

601.23386

239.3

[M+HCOO]-

663.23480

260.6

[M+CH3COO]-

677.25045

260.9

[M+Na-2H]-

639.21127

254.4

[M]+

618.23605

266.1

[M]-

618.23715

266.1

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

Simulanoquinoline

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe