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]+ 716.522476 279.7
[M+Na]+ 738.504418 284.7
[M-H]- 714.507924 270.8
[M+NH4]+ 733.549023 284.0
[M+K]+ 754.478358 283.7
[M+H-H2O]+ 698.512460 273.1
[M+HCOO]- 760.513401 285.1
[M+CH3COO]- 774.529051 280.1
[M+Na-2H]- 736.489866 264.3
[M]+ 715.51465142 287.8
[M]- 715.51574858 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.