CID 70699075

Pe-cer(d16:2(4e,6e)/22:1(13z)(2oh))

Structural Information

Molecular Formula
C40H77N2O7P
SMILES
CCCCCCCCC/C=C/C=C/[C@H]([C@H](COP(=O)(O)OCCN)NC(=O)C(CCCCCCCCCC/C=C\CCCCCCCC)O)O
InChI
InChI=1S/C40H77N2O7P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-29-31-33-39(44)40(45)42-37(36-49-50(46,47)48-35-34-41)38(43)32-30-28-26-24-22-14-12-10-8-6-4-2/h16-17,26,28,30,32,37-39,43-44H,3-15,18-25,27,29,31,33-36,41H2,1-2H3,(H,42,45)(H,46,47)/b17-16-,28-26+,32-30+/t37-,38+,39?/m0/s1
InChIKey
RZWJRASUHQFPGQ-LPWMVALSSA-N
Compound name
2-aminoethyl [(2S,3R,4E,6E)-3-hydroxy-2-[[(Z)-2-hydroxydocos-13-enoyl]amino]hexadeca-4,6-dienyl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

728.5468 Da
Monoisotopic Mass

9.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 729.55408 271.6
[M+Na]+ 751.53602 274.9
[M-H]- 727.53952 265.3
[M+NH4]+ 746.58062 271.5
[M+K]+ 767.50996 275.8
[M+H-H2O]+ 711.54406 258.6
[M+HCOO]- 773.54500 264.6
[M+CH3COO]- 787.56065 285.9
[M+Na-2H]- 749.52147 250.3
[M]+ 728.54625 262.7
[M]- 728.54735 262.7
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.