CID 45259168

13-(2-methylcrotonoyloxy)lupaninium

Structural Information

Molecular Formula
C20H30N2O3
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

compound 2d structure
1
Annotation Hits

0
References

0
Patents

346.22565 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.23293 183.9
[M+Na]+ 369.21487 184.9
[M-H]- 345.21837 182.3
[M+NH4]+ 364.25947 197.0
[M+K]+ 385.18881 180.5
[M+H-H2O]+ 329.22291 174.6
[M+HCOO]- 391.22385 186.6
[M+CH3COO]- 405.23950 216.6
[M+Na-2H]- 367.20032 182.3
[M]+ 346.22510 175.7
[M]- 346.22620 175.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.