CID 52922111

Pe(34:1)-isok lactam

Structural Information

Molecular Formula
C59H104NO12P
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN1C(=C(C(C1=O)/C=C/C(CCCCC)O)C/C=C\CCCC(=O)O)C)OC(=O)CCCCCCC/C=C\CCCCCCCC
InChI
InChI=1S/C59H104NO12P/c1-5-8-11-13-15-17-19-21-22-24-26-28-30-32-39-44-58(65)72-53(49-69-57(64)43-38-31-29-27-25-23-20-18-16-14-12-9-6-2)50-71-73(67,68)70-48-47-60-51(4)54(41-36-33-34-37-42-56(62)63)55(59(60)66)46-45-52(61)40-35-10-7-3/h21-22,33,36,45-46,52-53,55,61H,5-20,23-32,34-35,37-44,47-50H2,1-4H3,(H,62,63)(H,67,68)/b22-21-,36-33-,46-45+/t52?,53-,55?/m1/s1
InChIKey
VVYVGBXNIXUCDE-ORZYWFCSSA-N
Compound name
(Z)-7-[1-[2-[[(2R)-3-hexadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl]-3-[(E)-3-hydroxyoct-1-enyl]-5-methyl-2-oxo-3H-pyrrol-4-yl]hept-5-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1049.7296 Da
Monoisotopic Mass

16.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1050.7369 340.3
[M+Na]+ 1072.7188 342.1
[M-H]- 1048.7223 333.2
[M+NH4]+ 1067.7634 351.4
[M+K]+ 1088.6928 348.8
[M+H-H2O]+ 1032.7269 330.9
[M+HCOO]- 1094.7278 335.0
[M+CH3COO]- 1108.7435 333.8
[M+Na-2H]- 1070.7043 312.9
[M]+ 1049.7291 345.3
[M]- 1049.7301 345.3
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.