CID 6441573

36563-79-8

Structural Information

Molecular Formula
C130H240O20
SMILES
CCCCCCCCCCCCCCCCCC(=O)OCC1(COCC(C1O)(COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)/C=C\C(=O)OCC2(COCC(C2O)(COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC
InChI
InChI=1S/C130H240O20/c1-7-13-19-25-31-37-43-49-55-61-67-73-79-85-91-97-117(131)143-109-127(110-144-118(132)98-92-86-80-74-68-62-56-50-44-38-32-26-20-14-8-2)105-141-107-129(125(127)139,113-147-121(135)101-95-89-83-77-71-65-59-53-47-41-35-29-23-17-11-5)115-149-123(137)103-104-124(138)150-116-130(114-148-122(136)102-96-90-84-78-72-66-60-54-48-42-36-30-24-18-12-6)108-142-106-128(126(130)140,111-145-119(133)99-93-87-81-75-69-63-57-51-45-39-33-27-21-15-9-3)112-146-120(134)100-94-88-82-76-70-64-58-52-46-40-34-28-22-16-10-4/h103-104,125-126,139-140H,7-102,105-116H2,1-6H3/b104-103-
InChIKey
SQIRRMXWVMHVAX-JXNMGTENSA-N
Compound name
bis[[4-hydroxy-3,5,5-tris(octadecanoyloxymethyl)oxan-3-yl]methyl] (Z)-but-2-enedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

2121.7764 Da
Monoisotopic Mass

48.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 2122.7837 481.7
[M+Na]+ 2144.7656 472.3
[M+NH4]+ 2139.8102 486.2
[M+K]+ 2160.7396 490.1
[M-H]- 2120.7691 463.0
[M+Na-2H]- 2142.7511 463.9
[M]+ 2121.7759 479.2
[M]- 2121.7769 479.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.