CID 38165

Aerosol 22

Structural Information

Molecular Formula
C26H47NO10S
SMILES
CCCCCCCCCCCCCCCCCCN(C(CC(=O)O)C(=O)O)C(=O)CC(C(=O)O)S(=O)(=O)O
InChI
InChI=1S/C26H47NO10S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27(21(25(31)32)19-24(29)30)23(28)20-22(26(33)34)38(35,36)37/h21-22H,2-20H2,1H3,(H,29,30)(H,31,32)(H,33,34)(H,35,36,37)
InChIKey
YRTAHOYMHHXQPH-UHFFFAOYSA-N
Compound name
2-[(3-carboxy-3-sulfopropanoyl)-octadecylamino]butanedioic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

1223
Patents

565.29205 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 566.29933 236.4
[M+Na]+ 588.28127 240.3
[M-H]- 564.28477 237.4
[M+NH4]+ 583.32587 244.3
[M+K]+ 604.25521 240.1
[M+H-H2O]+ 548.28931 234.8
[M+HCOO]- 610.29025 229.1
[M+CH3COO]- 624.30590 248.4
[M+Na-2H]- 586.26672 223.1
[M]+ 565.29150 235.4
[M]- 565.29260 235.4
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

patents stripe