CID 131841376

Pe(16:0(9cp)/16:0(9cp))

Structural Information

Molecular Formula
C39H74NO8P
SMILES
CCCCCC[C@H]1C[C@H]1CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC[C@@H]2C[C@@H]2CCCCCC
InChI
InChI=1S/C39H74NO8P/c1-3-5-7-15-21-33-29-35(33)23-17-11-9-13-19-25-38(41)45-31-37(32-47-49(43,44)46-28-27-40)48-39(42)26-20-14-10-12-18-24-36-30-34(36)22-16-8-6-4-2/h33-37H,3-32,40H2,1-2H3,(H,43,44)/t33-,34-,35+,36+,37+/m0/s1
InChIKey
FTCITDHJQWUTEF-QQVMGQLUSA-N
Compound name
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[8-[(1R,2S)-2-hexylcyclopropyl]octanoyloxy]propyl] 8-[(1R,2S)-2-hexylcyclopropyl]octanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

715.5152 Da
Monoisotopic Mass

9.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 716.52248 279.7
[M+Na]+ 738.50442 284.7
[M-H]- 714.50792 270.8
[M+NH4]+ 733.54902 284.0
[M+K]+ 754.47836 283.7
[M+H-H2O]+ 698.51246 273.1
[M+HCOO]- 760.51340 285.1
[M+CH3COO]- 774.52905 280.1
[M+Na-2H]- 736.48987 264.3
[M]+ 715.51465 287.8
[M]- 715.51575 287.8
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.