CID 134812410

Okooa-ps

Structural Information

Molecular Formula
C32H54NO12P
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCC(=O)/C=C/C=O
InChI
InChI=1S/C32H54NO12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-30(36)42-24-28(25-43-46(40,41)44-26-29(33)32(38)39)45-31(37)22-17-19-27(35)20-18-23-34/h9-10,18,20,23,28-29H,2-8,11-17,19,21-22,24-26,33H2,1H3,(H,38,39)(H,40,41)/b10-9-,20-18+/t28-,29+/m1/s1
InChIKey
JWSLONXEOIUDBS-RUNYOZRHSA-N
Compound name
(2S)-2-amino-3-[[(2R)-2-[(E)-5,8-dioxooct-6-enoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

675.3384 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 676.34568 256.6
[M+Na]+ 698.32762 261.3
[M-H]- 674.33112 259.7
[M+NH4]+ 693.37222 267.7
[M+K]+ 714.30156 259.3
[M+H-H2O]+ 658.33566 248.5
[M+HCOO]- 720.33660 253.3
[M+CH3COO]- 734.35225 269.6
[M+Na-2H]- 696.31307 239.9
[M]+ 675.33785 254.4
[M]- 675.33895 254.4
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.