CID 52925220

Ps(14:1(9z)/13:0)

Structural Information

Molecular Formula
C33H62NO10P
SMILES
CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCC)COP(=O)(O)OC[C@@H](C(=O)O)N
InChI
InChI=1S/C33H62NO10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-31(35)41-26-29(27-42-45(39,40)43-28-30(34)33(37)38)44-32(36)25-23-21-19-16-14-12-10-8-6-4-2/h9,11,29-30H,3-8,10,12-28,34H2,1-2H3,(H,37,38)(H,39,40)/b11-9-/t29-,30+/m1/s1
InChIKey
QHMYFGAATCQBPS-GURFRJLFSA-N
Compound name
(2S)-2-amino-3-[hydroxy-[(2R)-3-[(Z)-tetradec-9-enoyl]oxy-2-tridecanoyloxypropoxy]phosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

663.41113 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 664.41841 257.5
[M+Na]+ 686.40035 260.9
[M-H]- 662.40385 255.3
[M+NH4]+ 681.44495 264.6
[M+K]+ 702.37429 260.1
[M+H-H2O]+ 646.40839 248.3
[M+HCOO]- 708.40933 254.1
[M+CH3COO]- 722.42498 270.3
[M+Na-2H]- 684.38580 239.2
[M]+ 663.41058 253.8
[M]- 663.41168 253.8
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.