13-(2-methylcrotonoyloxy)lupanine (C20H30N2O3)

Structural Information

Molecular Formula

SMILES

C/C=C(\C)/C(=O)O[C@H]1CCN2C[C@H]3C[C@@H]([C@H]2C1)CN4[C@@H]3CCCC4=O

InChI

InChI=1S/C20H30N2O3/c1-3-13(2)20(24)25-16-7-8-21-11-14-9-15(18(21)10-16)12-22-17(14)5-4-6-19(22)23/h3,14-18H,4-12H2,1-2H3/b13-3+/t14-,15-,16+,17-,18-/m1/s1

InChIKey

UPVPJQNTGLTBPC-SJCLNHAISA-N

Compound name

[(1R,2R,4S,9R,10R)-14-oxo-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-4-yl] (E)-2-methylbut-2-enoate

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]+	347.232926	183.9
[M+Na]+	369.214868	184.9
[M-H]-	345.218374	182.3
[M+NH4]+	364.259473	197.0
[M+K]+	385.188808	180.5
[M+H-H2O]+	329.222910	174.6
[M+HCOO]-	391.223851	186.6
[M+CH3COO]-	405.239501	216.6
[M+Na-2H]-	367.200316	182.3
[M]+	346.22510142	175.7
[M]-	346.22619858	175.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

347.232926

183.9

[M+Na]+

369.214868

184.9

[M-H]-

345.218374

182.3

[M+NH4]+

364.259473

197.0

[M+K]+

385.188808

180.5

[M+H-H2O]+

329.222910

174.6

[M+HCOO]-

391.223851

186.6

[M+CH3COO]-

405.239501

216.6

[M+Na-2H]-

367.200316

182.3

[M]+

346.22510142

175.7

[M]-

346.22619858

175.7

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

13-(2-methylcrotonoyloxy)lupanine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe