PubChemLite - Oxycanthine (C37H40N2O6)

Structural Information

Molecular Formula

SMILES

CN1CCC2=CC(=C(C3=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=CC(=C(C=C7CCN6C)OC)O3)O)OC)OC

InChI

InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(41-3)33-21-27(24)28(38)17-23-8-11-30(40)31(18-23)44-26-9-6-22(7-10-26)16-29-35-25(13-15-39(29)2)20-34(42-4)36(43-5)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3

InChIKey

HGNHIFJNOKGSKI-UHFFFAOYSA-N

Compound name

20,21,25-trimethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9(35),10,12(34),18,20,22(33),24,26,31-dodecaen-6-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]+	609.29592	241.1
[M+Na]+	631.27786	254.3
[M+NH4]+	626.32246	248.1
[M+K]+	647.25180	244.5
[M-H]-	607.28136	242.1
[M+Na-2H]-	629.26331	230.9
[M]+	608.28809	243.3
[M]-	608.28919	243.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

609.29592

241.1

[M+Na]+

631.27786

254.3

[M+NH4]+

626.32246

248.1

[M+K]+

647.25180

244.5

[M-H]-

607.28136

242.1

[M+Na-2H]-

629.26331

230.9

[M]+

608.28809

243.3

[M]-

608.28919

243.3

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

Oxycanthine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe