CID 15792901

N-pentacosanoyl taurine

Structural Information

Molecular Formula
C27H55NO4S
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCS(=O)(=O)O
InChI
InChI=1S/C27H55NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27(29)28-25-26-33(30,31)32/h2-26H2,1H3,(H,28,29)(H,30,31,32)
InChIKey
ONVQHMYEDIKEFP-UHFFFAOYSA-N
Compound name
2-(pentacosanoylamino)ethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

489.3852 Da
Monoisotopic Mass

10.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 490.39248 236.8
[M+Na]+ 512.37442 241.2
[M-H]- 488.37792 223.8
[M+NH4]+ 507.41902 234.6
[M+K]+ 528.34836 219.6
[M+H-H2O]+ 472.38246 219.9
[M+HCOO]- 534.38340 244.4
[M+CH3COO]- 548.39905 241.3
[M+Na-2H]- 510.35987 222.6
[M]+ 489.38465 236.4
[M]- 489.38575 236.4
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.