CID 52925645

Ps(20:1(11z)/16:1(9z))

Structural Information

Molecular Formula
C42H78NO10P
SMILES
CCCCCCCC/C=C\CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCC/C=C\CCCCCC
InChI
InChI=1S/C42H78NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-21-16-14-12-10-8-6-4-2/h14,16-18,38-39H,3-13,15,19-37,43H2,1-2H3,(H,46,47)(H,48,49)/b16-14-,18-17-/t38-,39+/m1/s1
InChIKey
WLYBHKGWQZLRLH-FSTWZTIOSA-N
Compound name
(2S)-2-amino-3-[[(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-[(Z)-icos-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

787.5363 Da
Monoisotopic Mass

10.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 788.54358 284.4
[M+Na]+ 810.52552 287.6
[M+NH4]+ 805.57012 291.1
[M+K]+ 826.49946 289.2
[M-H]- 786.52902 278.9
[M+Na-2H]- 808.51097 284.7
[M]+ 787.53575 284.5
[M]- 787.53685 284.5
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