CID 373662

Budmunchiamine a

Structural Information

Molecular Formula
C27H56N4O
SMILES
CCCCCCCCCCCC1CC(=O)NCCCN(CCCCN(CCCN1C)C)C
InChI
InChI=1S/C27H56N4O/c1-5-6-7-8-9-10-11-12-13-18-26-25-27(32)28-19-16-22-29(2)20-14-15-21-30(3)23-17-24-31(26)4/h26H,5-25H2,1-4H3,(H,28,32)
InChIKey
HQMOQVLQJSZUTH-UHFFFAOYSA-N
Compound name
1,9,13-trimethyl-8-undecyl-1,5,9,13-tetrazacycloheptadecan-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

57
Patents

452.4454 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.45268 222.5
[M+Na]+ 475.43462 220.5
[M-H]- 451.43812 215.3
[M+NH4]+ 470.47922 222.4
[M+K]+ 491.40856 215.1
[M+H-H2O]+ 435.44266 214.3
[M+HCOO]- 497.44360 225.3
[M+CH3COO]- 511.45925 226.9
[M+Na-2H]- 473.42007 213.0
[M]+ 452.44485 212.6
[M]- 452.44595 212.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe