CID 86014203

N-heneicosanoyl taurine

Structural Information

Molecular Formula
C23H47NO4S
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)NCCS(=O)(=O)O
InChI
InChI=1S/C23H47NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(25)24-21-22-29(26,27)28/h2-22H2,1H3,(H,24,25)(H,26,27,28)
InChIKey
ZTYNBCVHACPQBG-UHFFFAOYSA-N
Compound name
2-(henicosanoylamino)ethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

433.32257 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.32985 212.6
[M+Na]+ 456.31179 211.7
[M-H]- 432.31529 208.2
[M+NH4]+ 451.35639 220.2
[M+K]+ 472.28573 206.1
[M+H-H2O]+ 416.31983 204.4
[M+HCOO]- 478.32077 231.4
[M+CH3COO]- 492.33642 229.7
[M+Na-2H]- 454.29724 208.1
[M]+ 433.32202 221.9
[M]- 433.32312 221.9
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