CID 3085908

72987-25-8

Structural Information

Molecular Formula
C43H83N3O3
SMILES
CCCCCCCCC=CCCCCCCCC(=O)NCCC[N+](C)(CCCNC(=O)CCCCCCCC=CCCCCCCCC)[O-]
InChI
InChI=1S/C43H83N3O3/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-36-42(47)44-38-34-40-46(3,49)41-35-39-45-43(48)37-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21H,4-17,22-41H2,1-3H3,(H,44,47)(H,45,48)
InChIKey
KFDACQRLVSKCIK-UHFFFAOYSA-N
Compound name
N-methyl-3-(octadec-9-enoylamino)-N-[3-(octadec-9-enoylamino)propyl]propan-1-amine oxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

689.64343 Da
Monoisotopic Mass

14.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 690.65071 301.1
[M+Na]+ 712.63265 306.7
[M-H]- 688.63615 290.9
[M+NH4]+ 707.67725 301.2
[M+K]+ 728.60659 311.5
[M+H-H2O]+ 672.64069 287.1
[M+HCOO]- 734.64163 303.0
[M+CH3COO]- 748.65728 284.0
[M+Na-2H]- 710.61810 280.3
[M]+ 689.64288 291.7
[M]- 689.64398 291.7
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.