CID 131786525

Cl(i-12:0/a-17:0/a-13:0/i-18:0)[rac]

Structural Information

Molecular Formula
C69H134O17P2
SMILES
CCC(C)CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC(C)C)COP(=O)(O)OC[C@@H](COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCC(C)C)O
InChI
InChI=1S/C69H134O17P2/c1-9-61(7)47-39-31-22-18-15-16-20-24-36-44-52-69(74)85-64(55-79-66(71)49-41-33-27-25-30-38-46-60(5)6)57-83-87(75,76)81-53-63(70)54-82-88(77,78)84-58-65(56-80-67(72)50-42-34-28-26-32-40-48-62(8)10-2)86-68(73)51-43-35-23-19-14-12-11-13-17-21-29-37-45-59(3)4/h59-65,70H,9-58H2,1-8H3,(H,75,76)(H,77,78)/t61?,62?,63-,64+,65+/m0/s1
InChIKey
UMLFYTIIPITSJW-NMRGXEAOSA-N
Compound name
[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-(14-methylhexadecanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(10-methyldodecanoyloxy)propan-2-yl] 16-methylheptadecanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1296.9097 Da
Monoisotopic Mass

22.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1297.9170 389.0
[M+Na]+ 1319.8989 384.6
[M+NH4]+ 1314.9435 403.5
[M+K]+ 1335.8729 394.0
[M-H]- 1295.9024 383.2
[M+Na-2H]- 1317.8844 381.9
[M]+ 1296.9092 390.1
[M]- 1296.9102 390.1
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.