CID 131802081

Cl(i-12:0/i-12:0/18:2(9z,11z)/i-21:0)

Structural Information

Molecular Formula
C72H136O17P2
SMILES
CCCCCC/C=C\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCC(C)C)O)OC(=O)CCCCCCCCCCCCCCCCCC(C)C
InChI
InChI=1S/C72H136O17P2/c1-8-9-10-11-12-13-14-15-17-21-24-27-30-39-46-53-69(74)82-59-67(88-71(76)55-48-41-31-28-25-22-19-16-18-20-23-26-29-36-43-50-63(2)3)61-86-90(78,79)84-57-66(73)58-85-91(80,81)87-62-68(89-72(77)56-49-42-35-33-38-45-52-65(6)7)60-83-70(75)54-47-40-34-32-37-44-51-64(4)5/h13-15,17,63-68,73H,8-12,16,18-62H2,1-7H3,(H,78,79)(H,80,81)/b14-13-,17-15-/t66-,67-,68-/m1/s1
InChIKey
PZONDZMNVGSZSF-CIXGUADNSA-N
Compound name
[(2R)-1-[[(2R)-3-[[(2R)-2,3-bis(10-methylundecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropan-2-yl] 19-methylicosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1334.9253 Da
Monoisotopic Mass

23.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1335.9326 417.3
[M+Na]+ 1357.9145 411.9
[M-H]- 1333.9180 413.2
[M+NH4]+ 1352.9591 438.8
[M+K]+ 1373.8885 428.4
[M+H-H2O]+ 1317.9226 400.4
[M+HCOO]- 1379.9235 389.6
[M+CH3COO]- 1393.9392 365.2
[M+Na-2H]- 1355.9000 383.2
[M]+ 1334.9248 439.8
[M]- 1334.9258 439.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.