CID 52922351

1-(9z-pentadecenoyl)-2-(9z-tetradecenoyl)-glycero-3-phosphocholine

Structural Information

Molecular Formula
C37H71NO8P
SMILES
CCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCC
InChI
InChI=1S/C37H70NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38(3,4)5)46-37(40)30-28-26-24-22-19-17-15-13-11-9-7-2/h13-16,35H,6-12,17-34H2,1-5H3/p+1/b15-13-,16-14-/t35-/m1/s1
InChIKey
RVHVKFJKYVVITD-NAFNZUQFSA-O
Compound name
2-[hydroxy-[(2R)-3-[(Z)-pentadec-9-enoyl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

688.49176 Da
Monoisotopic Mass

10.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 689.49904 268.6
[M+Na]+ 711.48098 271.9
[M-H]- 687.48448 265.1
[M+NH4]+ 706.52558 277.3
[M+K]+ 727.45492 272.1
[M+H-H2O]+ 671.48902 254.3
[M+HCOO]- 733.48996 276.6
[M+CH3COO]- 747.50561 272.7
[M+Na-2H]- 709.46643 249.9
[M]+ 688.49121 266.5
[M]- 688.49231 266.5
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.