CID 134812387

Pkooa-ps

Structural Information

Molecular Formula
C30H52NO12P
SMILES
CCCCCCCCCCCCCCCC(=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/C30H52NO12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-28(34)40-22-26(23-41-44(38,39)42-24-27(31)30(36)37)43-29(35)20-15-17-25(33)18-16-21-32/h16,18,21,26-27H,2-15,17,19-20,22-24,31H2,1H3,(H,36,37)(H,38,39)/b18-16+/t26-,27+/m1/s1
InChIKey
JPICCZKFIKMBKW-YKTDOQSASA-N
Compound name
(2S)-2-amino-3-[[(2R)-2-[(E)-5,8-dioxooct-6-enoyl]oxy-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

649.3227 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 650.32998 251.7
[M+Na]+ 672.31192 256.1
[M-H]- 648.31542 254.7
[M+NH4]+ 667.35652 262.5
[M+K]+ 688.28586 253.7
[M+H-H2O]+ 632.31996 243.7
[M+HCOO]- 694.32090 248.3
[M+CH3COO]- 708.33655 265.4
[M+Na-2H]- 670.29737 235.3
[M]+ 649.32215 249.4
[M]- 649.32325 249.4
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.