CID 131780634

Cl(a-13:0/i-22:0/i-15:0/i-24:0)[rac]

Structural Information

Molecular Formula
C83H162O17P2
SMILES
CCC(C)CCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)O)OC(=O)CCCCCCCCCCCCCCCCCCC(C)C
InChI
InChI=1S/C83H162O17P2/c1-9-76(8)62-54-46-41-42-48-56-64-81(86)94-70-79(100-83(88)66-58-50-40-33-27-23-19-15-14-17-21-25-30-36-44-52-60-74(4)5)72-98-102(91,92)96-68-77(84)67-95-101(89,90)97-71-78(69-93-80(85)63-55-47-38-34-28-31-37-45-53-61-75(6)7)99-82(87)65-57-49-39-32-26-22-18-13-11-10-12-16-20-24-29-35-43-51-59-73(2)3/h73-79,84H,9-72H2,1-8H3,(H,89,90)(H,91,92)/t76?,77-,78-,79-/m1/s1
InChIKey
BWIUQKZQDIYKGP-OBZYMXQKSA-N
Compound name
[(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(10-methyldodecanoyloxy)-2-(20-methylhenicosanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(13-methyltetradecanoyloxy)propan-2-yl] 22-methyltricosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1493.1288 Da
Monoisotopic Mass

30.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1494.1361 446.7
[M+Na]+ 1516.1180 439.4
[M-H]- 1492.1215 438.7
[M+NH4]+ 1511.1626 469.4
[M+K]+ 1532.0920 461.1
[M+H-H2O]+ 1476.1261 430.2
[M+HCOO]- 1538.1270 411.9
[M+CH3COO]- 1552.1427 384.3
[M+Na-2H]- 1514.1035 409.9
[M]+ 1493.1283 475.8
[M]- 1493.1293 475.8
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.