CID 25076601

Dtxsid0041694

Structural Information

Molecular Formula
C25H45NO8S
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)NCC(C)OC(=O)C(CC(=O)O)S(=O)(=O)O
InChI
InChI=1S/C25H45NO8S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)26-20-21(2)34-25(30)22(19-24(28)29)35(31,32)33/h10-11,21-22H,3-9,12-20H2,1-2H3,(H,26,27)(H,28,29)(H,31,32,33)/b11-10-
InChIKey
GDWGSSJJHUBFBD-KHPPLWFESA-N
Compound name
4-[1-[[(Z)-octadec-9-enoyl]amino]propan-2-yloxy]-4-oxo-3-sulfobutanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

421
Patents

519.28656 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 520.29384 229.5
[M+Na]+ 542.27578 235.0
[M-H]- 518.27928 227.7
[M+NH4]+ 537.32038 235.4
[M+K]+ 558.24972 233.1
[M+H-H2O]+ 502.28382 228.0
[M+HCOO]- 564.28476 229.4
[M+CH3COO]- 578.30041 240.7
[M+Na-2H]- 540.26123 217.0
[M]+ 519.28601 228.5
[M]- 519.28711 228.5
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.