PubChemLite - Daphniphylline (C32H49NO5)

Structural Information

Molecular Formula

SMILES

CC(C)C1CCC2(C3CCC45CCCC4C2(C1N5C3)CC(C(=O)C6(COC7(CCC6O7)C)C)OC(=O)C)C

InChI

InChI=1S/C32H49NO5/c1-19(2)22-10-13-29(5)21-9-15-31-12-7-8-24(31)32(29,26(22)33(31)17-21)16-23(37-20(3)34)27(35)28(4)18-36-30(6)14-11-25(28)38-30/h19,21-26H,7-18H2,1-6H3

InChIKey

LFLWRPZTBUUBEQ-UHFFFAOYSA-N

Compound name

[1-(1,4-dimethyl-2,8-dioxabicyclo[3.2.1]octan-4-yl)-3-(1-methyl-14-propan-2-yl-12-azapentacyclo[8.6.0.02,13.03,7.07,12]hexadecan-2-yl)-1-oxopropan-2-yl] acetate

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]+	528.36838	222.1
[M+Na]+	550.35032	222.2
[M-H]-	526.35382	223.8
[M+NH4]+	545.39492	242.3
[M+K]+	566.32426	218.7
[M+H-H2O]+	510.35836	214.5
[M+HCOO]-	572.35930	215.5
[M+CH3COO]-	586.37495	225.1
[M+Na-2H]-	548.33577	215.0
[M]+	527.36055	220.7
[M]-	527.36165	220.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

528.36838

222.1

[M+Na]+

550.35032

222.2

[M-H]-

526.35382

223.8

[M+NH4]+

545.39492

242.3

[M+K]+

566.32426

218.7

[M+H-H2O]+

510.35836

214.5

[M+HCOO]-

572.35930

215.5

[M+CH3COO]-

586.37495

225.1

[M+Na-2H]-

548.33577

215.0

[M]+

527.36055

220.7

[M]-

527.36165

220.7

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

Daphniphylline

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe