CID 126457739

Cerp 44:2;o2

Structural Information

Molecular Formula
C44H86NO6P
SMILES
CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)(O)O)NC(=O)CCCCCCCCCCCCCCC/C=C\CCCCCCCC)O
InChI
InChI=1S/C44H86NO6P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-44(47)45-42(41-51-52(48,49)50)43(46)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2/h17-18,37,39,42-43,46H,3-16,19-36,38,40-41H2,1-2H3,(H,45,47)(H2,48,49,50)/b18-17-,39-37+/t42-,43+/m0/s1
InChIKey
GLKCYFNEMOJHTR-BWFPRIDFSA-N
Compound name
[(E,2S,3R)-2-[[(Z)-hexacos-17-enoyl]amino]-3-hydroxyoctadec-4-enyl] dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

755.61926 Da
Monoisotopic Mass

16.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 756.626536 284.9
[M+Na]+ 778.608478 286.1
[M-H]- 754.611984 272.4
[M+NH4]+ 773.653083 284.1
[M+K]+ 794.582418 290.0
[M+H-H2O]+ 738.616520 272.2
[M+HCOO]- 800.617461 280.7
[M+CH3COO]- 814.633111 290.5
[M+Na-2H]- 776.593926 261.5
[M]+ 755.61871142 278.9
[M]- 755.61980858 278.9
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.