CID 107054

68039-16-7

Structural Information

Molecular Formula
C26H53NO5S
SMILES
CCCCCCCCC(C(CCCCCCCC(=O)N(CCCC)CCCC)O)S(=O)(=O)O
InChI
InChI=1S/C26H53NO5S/c1-4-7-10-11-14-17-20-25(33(30,31)32)24(28)19-16-13-12-15-18-21-26(29)27(22-8-5-2)23-9-6-3/h24-25,28H,4-23H2,1-3H3,(H,30,31,32)
InChIKey
SVNCGUOHHSGPSE-UHFFFAOYSA-N
Compound name
18-(dibutylamino)-10-hydroxy-18-oxooctadecane-9-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

491.36444 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 492.37172 233.4
[M+Na]+ 514.35366 239.1
[M-H]- 490.35716 226.1
[M+NH4]+ 509.39826 236.8
[M+K]+ 530.32760 238.5
[M+H-H2O]+ 474.36170 231.8
[M+HCOO]- 536.36264 234.6
[M+CH3COO]- 550.37829 242.5
[M+Na-2H]- 512.33911 220.2
[M]+ 491.36389 233.5
[M]- 491.36499 233.5
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.