PubChemLite - Metocurine (C40H48N2O6)

Structural Information

Molecular Formula

SMILES

C[N+]1(CCC2=CC(=C3C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C6[C@@H](CC7=CC(=C(C=C7)OC)O3)[N+](CCC6=CC(=C5OC)OC)(C)C)OC)C

InChI

InChI=1S/C40H48N2O6/c1-41(2)17-15-27-22-34(44-6)36-24-30(27)31(41)19-25-9-12-29(13-10-25)47-40-38-28(23-37(45-7)39(40)46-8)16-18-42(3,4)32(38)20-26-11-14-33(43-5)35(21-26)48-36/h9-14,21-24,31-32H,15-20H2,1-8H3/q+2/t31-,32+/m0/s1

InChIKey

JFXBEKISTKFVAB-AJQTZOPKSA-N

Compound name

(1S,16R)-9,10,21,25-tetramethoxy-15,15,30,30-tetramethyl-7,23-dioxa-15,30-diazoniaheptacyclo[22.6.2.23,6.18,12.118,22.027,31.016,34]hexatriaconta-3(36),4,6(35),8(34),9,11,18(33),19,21,24,26,31-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]+	653.35854	242.1
[M+Na]+	675.34048	235.7
[M-H]-	651.34398	230.6
[M+NH4]+	670.38508	243.1
[M+K]+	691.31442	228.4
[M+H-H2O]+	635.34852	230.5
[M+HCOO]-	697.34946	227.9
[M+CH3COO]-	711.36511	236.7
[M+Na-2H]-	673.32593	246.7
[M]+	652.35071	242.7
[M]-	652.35181	242.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

653.35854

242.1

[M+Na]+

675.34048

235.7

[M-H]-

651.34398

230.6

[M+NH4]+

670.38508

243.1

[M+K]+

691.31442

228.4

[M+H-H2O]+

635.34852

230.5

[M+HCOO]-

697.34946

227.9

[M+CH3COO]-

711.36511

236.7

[M+Na-2H]-

673.32593

246.7

[M]+

652.35071

242.7

[M]-

652.35181

242.7

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

Metocurine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe