CID 134812493

Pkddia-pa

Structural Information

Molecular Formula
C31H55O11P
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCC(=O)/C=C/C(=O)O
InChI
InChI=1S/C31H55O11P/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-21-30(35)40-25-28(26-41-43(37,38)39)42-31(36)22-19-16-13-14-17-20-27(32)23-24-29(33)34/h23-24,28H,2-22,25-26H2,1H3,(H,33,34)(H2,37,38,39)/b24-23+/t28-/m1/s1
InChIKey
PIFCSAFEWFFJCA-GQQYDREYSA-N
Compound name
(E)-12-[(2R)-1-hexadecanoyloxy-3-phosphonooxypropan-2-yl]oxy-4,12-dioxododec-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

634.3482 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 635.35548 251.5
[M+Na]+ 657.33742 253.3
[M-H]- 633.34092 249.2
[M+NH4]+ 652.38202 259.3
[M+K]+ 673.31136 252.6
[M+H-H2O]+ 617.34546 242.9
[M+HCOO]- 679.34640 250.6
[M+CH3COO]- 693.36205 259.0
[M+Na-2H]- 655.32287 233.6
[M]+ 634.34765 250.2
[M]- 634.34875 250.2
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.