CID 52922112

Pe(34:1)-isok hydroxylactam

Structural Information

Molecular Formula
C59H104NO13P
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN1C(=O)C(=C(C1(C)O)C/C=C\CCCC(=O)O)/C=C/C(CCCCC)O)OC(=O)CCCCCCC/C=C\CCCCCCCC
InChI
InChI=1S/C59H104NO13P/c1-5-8-11-13-15-17-19-21-22-24-26-28-30-32-39-44-57(65)73-52(49-70-56(64)43-38-31-29-27-25-23-20-18-16-14-12-9-6-2)50-72-74(68,69)71-48-47-60-58(66)53(46-45-51(61)40-35-10-7-3)54(59(60,4)67)41-36-33-34-37-42-55(62)63/h21-22,33,36,45-46,51-52,61,67H,5-20,23-32,34-35,37-44,47-50H2,1-4H3,(H,62,63)(H,68,69)/b22-21-,36-33-,46-45+/t51?,52-,59?/m1/s1
InChIKey
VCOGHARAXZIILG-YHAAQHHBSA-N
Compound name
(Z)-7-[1-[2-[[(2R)-3-hexadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl]-2-hydroxy-4-[(E)-3-hydroxyoct-1-enyl]-2-methyl-5-oxopyrrol-3-yl]hept-5-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1065.7245 Da
Monoisotopic Mass

15.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1066.7318 341.6
[M+Na]+ 1088.7137 342.0
[M-H]- 1064.7172 335.2
[M+NH4]+ 1083.7583 351.6
[M+K]+ 1104.6877 348.9
[M+H-H2O]+ 1048.7218 331.1
[M+HCOO]- 1110.7227 333.7
[M+CH3COO]- 1124.7384 332.7
[M+Na-2H]- 1086.6992 313.5
[M]+ 1065.7240 346.8
[M]- 1065.7250 346.8
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.