CID 137323939

1-(2-methoxy-7z,21z-octacosadienyl)-sn-glycero-3-phosphoethanolamine

Structural Information

Molecular Formula
C34H68NO7P
SMILES
CCCCCC/C=C\CCCCCCCCCCCC/C=C\CCCCC(COC[C@H](COP(=O)(O)OCCN)O)OC
InChI
InChI=1S/C34H68NO7P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-34(39-2)32-40-30-33(36)31-42-43(37,38)41-29-28-35/h8-9,22-23,33-34,36H,3-7,10-21,24-32,35H2,1-2H3,(H,37,38)/b9-8-,23-22-/t33-,34?/m1/s1
InChIKey
OOHQPRZNPNQQAG-TUKYOVJDSA-N
Compound name
2-aminoethyl [(2R)-2-hydroxy-3-[(7Z,21Z)-2-methoxyoctacosa-7,21-dienoxy]propyl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

633.4733 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 634.48058 256.5
[M+Na]+ 656.46252 258.6
[M-H]- 632.46602 246.1
[M+NH4]+ 651.50712 256.0
[M+K]+ 672.43646 257.8
[M+H-H2O]+ 616.47056 245.0
[M+HCOO]- 678.47150 258.6
[M+CH3COO]- 692.48715 267.5
[M+Na-2H]- 654.44797 236.1
[M]+ 633.47275 250.6
[M]- 633.47385 250.6
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.