CID 131789638

Cl(a-13:0/18:2(9z,11z)/i-14:0/i-13:0)[rac]

Structural Information

Molecular Formula
C67H126O17P2
SMILES
CCCCCC/C=C\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC(C)CC)COP(=O)(O)OC[C@@H](COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCC(C)C)O
InChI
InChI=1S/C67H126O17P2/c1-8-10-11-12-13-14-15-16-17-18-19-20-27-36-43-50-66(71)83-63(55-78-65(70)49-42-35-30-29-33-40-47-60(7)9-2)57-82-86(75,76)80-53-61(68)52-79-85(73,74)81-56-62(84-67(72)51-44-37-28-23-25-32-39-46-59(5)6)54-77-64(69)48-41-34-26-22-21-24-31-38-45-58(3)4/h14-17,58-63,68H,8-13,18-57H2,1-7H3,(H,73,74)(H,75,76)/b15-14-,17-16-/t60?,61-,62-,63-/m1/s1
InChIKey
NTHMSVBIZLCOFN-QWGSRJEWSA-N
Compound name
[(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(11-methyldodecanoyloxy)-3-(12-methyltridecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(10-methyldodecanoyloxy)propan-2-yl] (9Z,11Z)-octadeca-9,11-dienoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1264.847 Da
Monoisotopic Mass

20.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1265.8543 404.5
[M+Na]+ 1287.8362 399.8
[M-H]- 1263.8397 402.1
[M+NH4]+ 1282.8808 425.9
[M+K]+ 1303.8102 414.5
[M+H-H2O]+ 1247.8443 387.8
[M+HCOO]- 1309.8452 378.4
[M+CH3COO]- 1323.8609 356.0
[M+Na-2H]- 1285.8217 371.7
[M]+ 1264.8465 424.8
[M]- 1264.8475 424.8
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.