CID 20455404

Schembl10882190

Structural Information

Molecular Formula
C19H39NO4S
SMILES
CCCCCCCCCCCCCCCCC(=O)NCCS(=O)(=O)O
InChI
InChI=1S/C19H39NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(21)20-17-18-25(22,23)24/h2-18H2,1H3,(H,20,21)(H,22,23,24)
InChIKey
NKUBJVWCFAYGAD-UHFFFAOYSA-N
Compound name
2-(heptadecanoylamino)ethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

377.25998 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.26726 196.1
[M+Na]+ 400.24920 196.9
[M-H]- 376.25270 192.5
[M+NH4]+ 395.29380 207.4
[M+K]+ 416.22314 192.2
[M+H-H2O]+ 360.25724 188.6
[M+HCOO]- 422.25818 208.6
[M+CH3COO]- 436.27383 218.0
[M+Na-2H]- 398.23465 193.4
[M]+ 377.25943 203.8
[M]- 377.26053 203.8
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

patents stripe