CID 70699018

Pe-cer(d14:2(4e,6e)/22:1(13z))

Structural Information

Molecular Formula
C38H73N2O6P
SMILES
CCCCCCCC/C=C\CCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OCCN)[C@@H](/C=C/C=C/CCCCCCC)O
InChI
InChI=1S/C38H73N2O6P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-24-26-28-30-32-38(42)40-36(35-46-47(43,44)45-34-33-39)37(41)31-29-27-25-23-12-10-8-6-4-2/h15-16,25,27,29,31,36-37,41H,3-14,17-24,26,28,30,32-35,39H2,1-2H3,(H,40,42)(H,43,44)/b16-15-,27-25+,31-29+/t36-,37+/m0/s1
InChIKey
ANRNTCPMJGXIKL-PQTUQTSYSA-N
Compound name
2-aminoethyl [(2S,3R,4E,6E)-2-[[(Z)-docos-13-enoyl]amino]-3-hydroxytetradeca-4,6-dienyl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

684.5206 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 685.52788 266.2
[M+Na]+ 707.50982 270.9
[M-H]- 683.51332 259.1
[M+NH4]+ 702.55442 266.2
[M+K]+ 723.48376 270.5
[M+H-H2O]+ 667.51786 253.9
[M+HCOO]- 729.51880 264.1
[M+CH3COO]- 743.53445 280.1
[M+Na-2H]- 705.49527 246.0
[M]+ 684.52005 257.6
[M]- 684.52115 257.6
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.