CID 134812356

Phddia-pe

Structural Information

Molecular Formula
C33H62NO11P
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCC(/C=C/C(=O)O)O
InChI
InChI=1S/C33H62NO11P/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-21-32(38)42-27-30(28-44-46(40,41)43-26-25-34)45-33(39)22-19-16-13-14-17-20-29(35)23-24-31(36)37/h23-24,29-30,35H,2-22,25-28,34H2,1H3,(H,36,37)(H,40,41)/b24-23+/t29?,30-/m1/s1
InChIKey
REEUASONVFSMBC-VBGIYYPRSA-N
Compound name
(E)-12-[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-2-yl]oxy-4-hydroxy-12-oxododec-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

679.40607 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 680.41335 259.7
[M+Na]+ 702.39529 261.5
[M-H]- 678.39879 257.6
[M+NH4]+ 697.43989 265.2
[M+K]+ 718.36923 260.7
[M+H-H2O]+ 662.40333 249.4
[M+HCOO]- 724.40427 254.5
[M+CH3COO]- 738.41992 270.2
[M+Na-2H]- 700.38074 240.2
[M]+ 679.40552 255.5
[M]- 679.40662 255.5
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.