CID 3006794

Chembl1179333

Structural Information

Molecular Formula
C23H44NO4
SMILES
CC(C)CC(=O)O[C@H](CC(=O)OCCCCCCCCCC=C)C[N+](C)(C)C
InChI
InChI=1S/C23H44NO4/c1-7-8-9-10-11-12-13-14-15-16-27-22(25)18-21(19-24(4,5)6)28-23(26)17-20(2)3/h7,20-21H,1,8-19H2,2-6H3/q+1/t21-/m1/s1
InChIKey
MAIHZMBVHJZTEP-OAQYLSRUSA-N
Compound name
trimethyl-[(2R)-2-(3-methylbutanoyloxy)-4-oxo-4-undec-10-enoxybutyl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

398.32703 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.33431 213.6
[M+Na]+ 421.31625 223.5
[M-H]- 397.31975 211.6
[M+NH4]+ 416.36085 221.4
[M+K]+ 437.29019 218.7
[M+H-H2O]+ 381.32429 210.8
[M+HCOO]- 443.32523 224.2
[M+CH3COO]- 457.34088 225.3
[M+Na-2H]- 419.30170 205.4
[M]+ 398.32648 214.4
[M]- 398.32758 214.4
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

No patent data available for this compound.