Obaberine (C38H42N2O6)

Structural Information

Molecular Formula

SMILES

CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@@H]6C7=CC(=C(C=C7CCN6C)OC)O3)OC)OC)OC

InChI

InChI=1S/C38H42N2O6/c1-39-15-13-25-20-32(42-4)34-22-28(25)29(39)18-24-9-12-31(41-3)33(19-24)45-27-10-7-23(8-11-27)17-30-36-26(14-16-40(30)2)21-35(43-5)37(44-6)38(36)46-34/h7-12,19-22,29-30H,13-18H2,1-6H3/t29-,30+/m1/s1

InChIKey

FBCXFKWMGIWMJQ-IHLOFXLRSA-N

Compound name

(1R,14S)-6,20,21,25-tetramethoxy-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-dodecaene

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]+	623.311536	242.3
[M+Na]+	645.293478	235.5
[M-H]-	621.296984	230.4
[M+NH4]+	640.338083	241.4
[M+K]+	661.267418	238.1
[M+H-H2O]+	605.301520	230.5
[M+HCOO]-	667.302461	229.6
[M+CH3COO]-	681.318111	237.4
[M+Na-2H]-	643.278926	242.2
[M]+	622.30371142	244.5
[M]-	622.30480858	244.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

623.311536

242.3

[M+Na]+

645.293478

235.5

[M-H]-

621.296984

230.4

[M+NH4]+

640.338083

241.4

[M+K]+

661.267418

238.1

[M+H-H2O]+

605.301520

230.5

[M+HCOO]-

667.302461

229.6

[M+CH3COO]-

681.318111

237.4

[M+Na-2H]-

643.278926

242.2

[M]+

622.30371142

244.5

[M]-

622.30480858

244.5

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

Obaberine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe