CID 52926093

Ps(o-16:0/14:1(9z))

Structural Information

Molecular Formula
C36H70NO9P
SMILES
CCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCC/C=C\CCCC
InChI
InChI=1S/C36H70NO9P/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-27-29-43-30-33(31-44-47(41,42)45-32-34(37)36(39)40)46-35(38)28-26-24-22-20-18-14-12-10-8-6-4-2/h10,12,33-34H,3-9,11,13-32,37H2,1-2H3,(H,39,40)(H,41,42)/b12-10-/t33-,34+/m1/s1
InChIKey
KYVMYTILRAAPCK-HLNMDXRWSA-N
Compound name
(2S)-2-amino-3-[[(2R)-3-hexadecoxy-2-[(Z)-tetradec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

691.4788 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 692.48608 266.1
[M+Na]+ 714.46802 268.4
[M-H]- 690.47152 259.9
[M+NH4]+ 709.51262 270.5
[M+K]+ 730.44196 268.9
[M+H-H2O]+ 674.47606 255.9
[M+HCOO]- 736.47700 263.2
[M+CH3COO]- 750.49265 277.2
[M+Na-2H]- 712.45347 245.9
[M]+ 691.47825 261.9
[M]- 691.47935 261.9
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.