CID 134812492

Phddia-pa

Structural Information

Molecular Formula
C31H57O11P
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCC(/C=C/C(=O)O)O
InChI
InChI=1S/C31H57O11P/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/h23-24,27-28,32H,2-22,25-26H2,1H3,(H,33,34)(H2,37,38,39)/b24-23+/t27?,28-/m1/s1
InChIKey
PJPSNMGIUHJDAO-DGNXXYLPSA-N
Compound name
(E)-12-[(2R)-1-hexadecanoyloxy-3-phosphonooxypropan-2-yl]oxy-4-hydroxy-12-oxododec-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

636.36383 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 637.37111 251.7
[M+Na]+ 659.35305 251.9
[M-H]- 635.35655 248.2
[M+NH4]+ 654.39765 256.9
[M+K]+ 675.32699 251.7
[M+H-H2O]+ 619.36109 241.9
[M+HCOO]- 681.36203 248.3
[M+CH3COO]- 695.37768 257.7
[M+Na-2H]- 657.33850 232.7
[M]+ 636.36328 249.1
[M]- 636.36438 249.1
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.