CID 44146149

Einecs 287-373-5

Structural Information

Molecular Formula
C26H47NO9S
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)N(CCO)CCOC(=O)CC(C(=O)O)S(=O)(=O)O
InChI
InChI=1S/C26H47NO9S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(29)27(18-20-28)19-21-36-25(30)22-23(26(31)32)37(33,34)35/h9-10,23,28H,2-8,11-22H2,1H3,(H,31,32)(H,33,34,35)/b10-9-
InChIKey
FIWQREXGQGJYQF-KTKRTIGZSA-N
Compound name
4-[2-[2-hydroxyethyl-[(Z)-octadec-9-enoyl]amino]ethoxy]-4-oxo-2-sulfobutanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

549.2972 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 550.30448 236.5
[M+Na]+ 572.28642 241.2
[M-H]- 548.28992 234.9
[M+NH4]+ 567.33102 243.0
[M+K]+ 588.26036 239.6
[M+H-H2O]+ 532.29446 234.9
[M+HCOO]- 594.29540 235.9
[M+CH3COO]- 608.31105 245.5
[M+Na-2H]- 570.27187 223.0
[M]+ 549.29665 235.7
[M]- 549.29775 235.7
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.