CID 109159

68134-17-8

Structural Information

Molecular Formula
C25H43NO5S
SMILES
CCCCCCCCCC(CCCCCCCC(=O)N(C)C1=CC=CC=C1)OS(=O)(=O)O
InChI
InChI=1S/C25H43NO5S/c1-3-4-5-6-7-9-15-20-24(31-32(28,29)30)21-16-10-8-11-17-22-25(27)26(2)23-18-13-12-14-19-23/h12-14,18-19,24H,3-11,15-17,20-22H2,1-2H3,(H,28,29,30)
InChIKey
VXCKIYVVGYJQQE-UHFFFAOYSA-N
Compound name
[1-(N-methylanilino)-1-oxooctadecan-9-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

469.2862 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 470.29348 219.7
[M+Na]+ 492.27542 218.7
[M-H]- 468.27892 220.1
[M+NH4]+ 487.32002 227.2
[M+K]+ 508.24936 215.0
[M+H-H2O]+ 452.28346 210.3
[M+HCOO]- 514.28440 231.5
[M+CH3COO]- 528.30005 237.1
[M+Na-2H]- 490.26087 215.5
[M]+ 469.28565 229.1
[M]- 469.28675 229.1
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.