CID 171120628

N-(14z-tricosenoyl) taurine

Structural Information

Molecular Formula
C25H49NO4S
SMILES
CCCCCCCC/C=C\CCCCCCCCCCCCC(=O)NCCS(=O)(=O)O
InChI
InChI=1S/C25H49NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(27)26-23-24-31(28,29)30/h9-10H,2-8,11-24H2,1H3,(H,26,27)(H,28,29,30)/b10-9-
InChIKey
MBZYWPJMOXRFQX-KTKRTIGZSA-N
Compound name
2-[[(Z)-tricos-14-enoyl]amino]ethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

459.33823 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.34551 219.8
[M+Na]+ 482.32745 218.4
[M-H]- 458.33095 216.0
[M+NH4]+ 477.37205 225.6
[M+K]+ 498.30139 211.7
[M+H-H2O]+ 442.33549 211.4
[M+HCOO]- 504.33643 236.7
[M+CH3COO]- 518.35208 234.1
[M+Na-2H]- 480.31290 214.5
[M]+ 459.33768 227.0
[M]- 459.33878 227.0
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.