CID 52926269

Ps(p-16:0/18:2(9z,12z))

Structural Information

Molecular Formula
C40H74NO9P
SMILES
CCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC
InChI
InChI=1S/C40H74NO9P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-39(42)50-37(35-48-51(45,46)49-36-38(41)40(43)44)34-47-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,31,33,37-38H,3-10,12,14-16,18,20-30,32,34-36,41H2,1-2H3,(H,43,44)(H,45,46)/b13-11-,19-17-,33-31-/t37-,38+/m1/s1
InChIKey
RPKWDKFRMXMVIY-YDGTWFSDSA-N
Compound name
(2S)-2-amino-3-[[(2R)-3-[(Z)-hexadec-1-enoxy]-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

743.51013 Da
Monoisotopic Mass

9.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 744.51741 274.7
[M+Na]+ 766.49935 277.5
[M-H]- 742.50285 268.6
[M+NH4]+ 761.54395 279.7
[M+K]+ 782.47329 278.8
[M+H-H2O]+ 726.50739 264.2
[M+HCOO]- 788.50833 272.0
[M+CH3COO]- 802.52398 285.4
[M+Na-2H]- 764.48480 253.9
[M]+ 743.50958 270.5
[M]- 743.51068 270.5
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.