PubChemLite - N-methylocoteamine (C37H40N2O6)

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)OC3)O)O)OC

InChI

InChI=1S/C37H40N2O6/c1-38-13-11-24-18-33(42-3)34-20-27(24)29(38)16-23-7-10-31(40)32(17-23)45-26-8-5-22(6-9-26)15-30-36-25(12-14-39(30)2)19-35(43-4)37(41)28(36)21-44-34/h5-10,17-20,29-30,40-41H,11-16,21H2,1-4H3/t29-,30+/m1/s1

InChIKey

KFOTVHQUFWAKNY-IHLOFXLRSA-N

Compound name

(1R,14S)-20,26-dimethoxy-15,31-dimethyl-8,24-dioxa-15,31-diazaheptacyclo[23.6.2.29,12.13,7.114,18.028,32.022,34]heptatriaconta-3(37),4,6,9(36),10,12(35),18,20,22(34),25,27,32-dodecaene-6,21-diol

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	235.5
[M+Na]+	631.27786	227.8
[M-H]-	607.28136	221.3
[M+NH4]+	626.32246	234.2
[M+K]+	647.25180	230.2
[M+H-H2O]+	591.28590	224.9
[M+HCOO]-	653.28684	219.9
[M+CH3COO]-	667.30249	229.8
[M+Na-2H]-	629.26331	235.8
[M]+	608.28809	234.5
[M]-	608.28919	234.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

609.29592

235.5

[M+Na]+

631.27786

227.8

[M-H]-

607.28136

221.3

[M+NH4]+

626.32246

234.2

[M+K]+

647.25180

230.2

[M+H-H2O]+

591.28590

224.9

[M+HCOO]-

653.28684

219.9

[M+CH3COO]-

667.30249

229.8

[M+Na-2H]-

629.26331

235.8

[M]+

608.28809

234.5

[M]-

608.28919

234.5

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

N-methylocoteamine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe