CID 134812385

Pkddia-ps

Structural Information

Molecular Formula
C34H60NO13P
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCCC(=O)/C=C/C(=O)O
InChI
InChI=1S/C34H60NO13P/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-21-32(39)45-25-29(26-46-49(43,44)47-27-30(35)34(41)42)48-33(40)22-19-16-13-14-17-20-28(36)23-24-31(37)38/h23-24,29-30H,2-22,25-27,35H2,1H3,(H,37,38)(H,41,42)(H,43,44)/b24-23+/t29-,30+/m1/s1
InChIKey
DKZIWZNHQKKQPC-ZSUVMSPYSA-N
Compound name
(E)-12-[(2R)-1-[[(2S)-2-amino-2-carboxyethoxy]-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl]oxy-4,12-dioxododec-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

721.38025 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 722.38753 267.2
[M+Na]+ 744.36947 269.8
[M-H]- 720.37297 270.0
[M+NH4]+ 739.41407 277.7
[M+K]+ 760.34341 269.5
[M+H-H2O]+ 704.37751 258.2
[M+HCOO]- 766.37845 257.9
[M+CH3COO]- 780.39410 276.8
[M+Na-2H]- 742.35492 248.6
[M]+ 721.37970 265.4
[M]- 721.38080 265.4
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.