CID 101365305

Phoha-pc

Structural Information

Molecular Formula
C31H59NO10P
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCC(/C=C/C=O)O
InChI
InChI=1S/C31H58NO10P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-30(35)39-26-29(42-31(36)22-21-28(34)19-18-24-33)27-41-43(37,38)40-25-23-32(2,3)4/h18-19,24,28-29,34H,5-17,20-23,25-27H2,1-4H3/p+1/b19-18+/t28?,29-/m1/s1
InChIKey
JZEIFJXAJNJJFB-MATOFXKTSA-O
Compound name
2-[[(2R)-3-hexadecanoyloxy-2-[(E)-4-hydroxy-7-oxohept-5-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

636.38763 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 637.39491 251.1
[M+Na]+ 659.37685 253.9
[M-H]- 635.38035 252.0
[M+NH4]+ 654.42145 260.7
[M+K]+ 675.35079 252.1
[M+H-H2O]+ 619.38489 237.1
[M+HCOO]- 681.38583 257.0
[M+CH3COO]- 695.40148 258.5
[M+Na-2H]- 657.36230 234.2
[M]+ 636.38708 249.0
[M]- 636.38818 249.0
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.