PubChemLite - 38848-18-9 (C35H44N2O3)

Structural Information

Molecular Formula

SMILES

CN1CCC23CCCCC2C1CC4=C3C=C(C=C4)OC(=O)OC5=CC6=C(CC7C8C6(CCCC8)CCN7C)C=C5

InChI

InChI=1S/C35H44N2O3/c1-36-17-15-34-13-5-3-7-27(34)31(36)19-23-9-11-25(21-29(23)34)39-33(38)40-26-12-10-24-20-32-28-8-4-6-14-35(28,30(24)22-26)16-18-37(32)2/h9-12,21-22,27-28,31-32H,3-8,13-20H2,1-2H3

InChIKey

VJBQHOWRDPALJE-UHFFFAOYSA-N

Compound name

bis(17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl) carbonate

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]+	541.34248	232.7
[M+Na]+	563.32442	230.9
[M-H]-	539.32792	235.8
[M+NH4]+	558.36902	240.9
[M+K]+	579.29836	223.5
[M+H-H2O]+	523.33246	212.3
[M+HCOO]-	585.33340	227.1
[M+CH3COO]-	599.34905	232.9
[M+Na-2H]-	561.30987	228.7
[M]+	540.33465	220.4
[M]-	540.33575	220.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

541.34248

232.7

[M+Na]+

563.32442

230.9

[M-H]-

539.32792

235.8

[M+NH4]+

558.36902

240.9

[M+K]+

579.29836

223.5

[M+H-H2O]+

523.33246

212.3

[M+HCOO]-

585.33340

227.1

[M+CH3COO]-

599.34905

232.9

[M+Na-2H]-

561.30987

228.7

[M]+

540.33465

220.4

[M]-

540.33575

220.4

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

38848-18-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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