CID 165415546

Pre-flavunoidine

Structural Information

Molecular Formula
C22H40N2O
SMILES
CC1CCC2C13CCC4(C(C3)C(C2(O4)C)NCCCCCN(C)C)C
InChI
InChI=1S/C22H40N2O/c1-16-9-10-18-21(3)19(23-13-7-6-8-14-24(4)5)17-15-22(16,18)12-11-20(17,2)25-21/h16-19,23H,6-15H2,1-5H3
InChIKey
YLLLLBHEAHDXCP-UHFFFAOYSA-N
Compound name
N',N'-dimethyl-N-(2,6,9-trimethyl-13-oxatetracyclo[6.3.1.16,9.01,5]tridecan-7-yl)pentane-1,5-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

348.31406 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.32134 186.5
[M+Na]+ 371.30328 189.5
[M-H]- 347.30678 189.0
[M+NH4]+ 366.34788 211.6
[M+K]+ 387.27722 185.9
[M+H-H2O]+ 331.31132 180.7
[M+HCOO]- 393.31226 198.1
[M+CH3COO]- 407.32791 226.5
[M+Na-2H]- 369.28873 188.4
[M]+ 348.31351 187.6
[M]- 348.31461 187.6
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.