CID 52922110

Pe(34:1)-isok pyrrole

Structural Information

Molecular Formula
C59H104NO11P
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN1C=C(C(=C1C)C/C=C\CCCC(=O)O)/C=C/C(CCCCC)O)OC(=O)CCCCCCC/C=C\CCCCCCCC
InChI
InChI=1S/C59H104NO11P/c1-5-8-11-13-15-17-19-21-22-24-26-28-30-32-39-44-59(65)71-55(50-68-58(64)43-38-31-29-27-25-23-20-18-16-14-12-9-6-2)51-70-72(66,67)69-48-47-60-49-53(45-46-54(61)40-35-10-7-3)56(52(60)4)41-36-33-34-37-42-57(62)63/h21-22,33,36,45-46,49,54-55,61H,5-20,23-32,34-35,37-44,47-48,50-51H2,1-4H3,(H,62,63)(H,66,67)/b22-21-,36-33-,46-45+/t54?,55-/m1/s1
InChIKey
JNADOARFVOZEIV-GZPZGTMLSA-N
Compound name
(Z)-7-[1-[2-[[(2R)-3-hexadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl]-4-[(E)-3-hydroxyoct-1-enyl]-2-methylpyrrol-3-yl]hept-5-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1033.7347 Da
Monoisotopic Mass

17.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1034.7420 332.3
[M+Na]+ 1056.7239 334.7
[M-H]- 1032.7274 323.5
[M+NH4]+ 1051.7685 342.4
[M+K]+ 1072.6979 341.0
[M+H-H2O]+ 1016.7320 323.1
[M+HCOO]- 1078.7329 326.4
[M+CH3COO]- 1092.7486 331.0
[M+Na-2H]- 1054.7094 305.6
[M]+ 1033.7342 336.4
[M]- 1033.7352 336.4
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.