PubChemLite - Nabitan hydrochloride (C35H52N2O3)

Structural Information

Molecular Formula

SMILES

CCCCCC(C)C(C)C1=CC2=C(C3=C(CCN(C3)CC#C)C(O2)(C)C)C(=C1)OC(=O)CCCN4CCCCC4

InChI

InChI=1S/C35H52N2O3/c1-7-9-11-15-26(3)27(4)28-23-31(39-33(38)16-14-21-36-19-12-10-13-20-36)34-29-25-37(18-8-2)22-17-30(29)35(5,6)40-32(34)24-28/h2,23-24,26-27H,7,9-22,25H2,1,3-6H3

InChIKey

MCVPMHDADNVRKF-UHFFFAOYSA-N

Compound name

[5,5-dimethyl-8-(3-methyloctan-2-yl)-2-prop-2-ynyl-3,4-dihydro-1H-chromeno[4,3-c]pyridin-10-yl] 4-piperidin-1-ylbutanoate

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]+	549.40505	240.2
[M+Na]+	571.38699	249.5
[M+NH4]+	566.43159	243.0
[M+K]+	587.36093	236.5
[M-H]-	547.39049	235.6
[M+Na-2H]-	569.37244	237.4
[M]+	548.39722	239.5
[M]-	548.39832	239.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

549.40505

240.2

[M+Na]+

571.38699

249.5

[M+NH4]+

566.43159

243.0

[M+K]+

587.36093

236.5

[M-H]-

547.39049

235.6

[M+Na-2H]-

569.37244

237.4

[M]+

548.39722

239.5

[M]-

548.39832

239.5

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

Nabitan hydrochloride

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe