CID 9547031

3930-13-0

Structural Information

Molecular Formula
C38H76NO8P
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCNC)OC(=O)CCCCCCCCCCCCCCC
InChI
InChI=1S/C38H76NO8P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-37(40)44-34-36(35-46-48(42,43)45-33-32-39-3)47-38(41)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h36,39H,4-35H2,1-3H3,(H,42,43)/t36-/m1/s1
InChIKey
QSBINWBNXWAVAK-PSXMRANNSA-N
Compound name
[(2R)-2-hexadecanoyloxy-3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxypropyl] hexadecanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

3
References

2349
Patents

705.5309 Da
Monoisotopic Mass

10.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 706.53818 279.0
[M+Na]+ 728.52012 281.6
[M+NH4]+ 723.56472 284.2
[M+K]+ 744.49406 281.6
[M-H]- 704.52362 268.7
[M+Na-2H]- 726.50557 278.3
[M]+ 705.53035 277.5
[M]- 705.53145 277.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe