CID 131787417

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

Structural Information

Molecular Formula
C69H126O17P2
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)CCCCCCC/C=C\C=C/CCCCCC)O)OC(=O)CCCCCCCCC(C)C
InChI
InChI=1S/C69H126O17P2/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-39-45-51-66(71)79-57-65(86-69(74)54-48-42-36-34-38-44-50-62(5)6)60-84-88(77,78)82-56-63(70)55-81-87(75,76)83-59-64(58-80-67(72)52-46-40-35-33-37-43-49-61(3)4)85-68(73)53-47-41-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h17-24,61-65,70H,7-16,25-60H2,1-6H3,(H,75,76)(H,77,78)/b19-17-,20-18-,23-21-,24-22-/t63-,64+,65+/m0/s1
InChIKey
JTAFNQDUCWNPDM-FVGBFJCOSA-N
Compound name
[(2R)-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(10-methylundecanoyloxy)-2-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(10-methylundecanoyloxy)propyl] (9Z,11Z)-octadeca-9,11-dienoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1288.847 Da
Monoisotopic Mass

20.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1289.8543 406.7
[M+Na]+ 1311.8362 402.3
[M-H]- 1287.8397 403.8
[M+NH4]+ 1306.8808 427.3
[M+K]+ 1327.8102 416.4
[M+H-H2O]+ 1271.8443 389.4
[M+HCOO]- 1333.8452 383.9
[M+CH3COO]- 1347.8609 358.3
[M+Na-2H]- 1309.8217 373.5
[M]+ 1288.8465 426.7
[M]- 1288.8475 426.7
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.