PubChemLite - Thalictrimine dihydrochloride (C38H36N2O9)

Structural Information

Molecular Formula

SMILES

CN1CCC2=C3C1CC4=CC(=C(C=C4O)OC)OC5=CC=C(C=C5)C(=O)C6=NC=CC7=CC(=C(C=C76)OC3=C(C(=C2OC)OC)OC)OC

InChI

InChI=1S/C38H36N2O9/c1-40-14-12-24-32-26(40)15-22-17-30(29(44-3)19-27(22)41)48-23-9-7-20(8-10-23)34(42)33-25-18-31(28(43-2)16-21(25)11-13-39-33)49-36(32)38(47-6)37(46-5)35(24)45-4/h7-11,13,16-19,26,41H,12,14-15H2,1-6H3

InChIKey

BRQCGUYNOJNRAV-UHFFFAOYSA-N

Compound name

11-hydroxy-9,19,20,21,25-pentamethoxy-15-methyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-1(30),3(36),4,6(35),8,10,12(34),18(33),19,21,24,26,28,31-tetradecaen-2-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]+	665.24935	252.5
[M+Na]+	687.23129	246.8
[M-H]-	663.23479	241.0
[M+NH4]+	682.27589	249.5
[M+K]+	703.20523	252.0
[M+H-H2O]+	647.23933	241.4
[M+HCOO]-	709.24027	240.8
[M+CH3COO]-	723.25592	247.6
[M+Na-2H]-	685.21674	254.1
[M]+	664.24152	259.4
[M]-	664.24262	259.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

665.24935

252.5

[M+Na]+

687.23129

246.8

[M-H]-

663.23479

241.0

[M+NH4]+

682.27589

249.5

[M+K]+

703.20523

252.0

[M+H-H2O]+

647.23933

241.4

[M+HCOO]-

709.24027

240.8

[M+CH3COO]-

723.25592

247.6

[M+Na-2H]-

685.21674

254.1

[M]+

664.24152

259.4

[M]-

664.24262

259.4

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

Thalictrimine dihydrochloride

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe