CID 53354641

57171-56-9

Structural Information

Molecular Formula
C126H230O18
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)OCCOC[C@@H](OCCOC(=O)CCCCCCC/C=C\CCCCCCCC)[C@@H](OCCOC(=O)CCCCCCC/C=C\CCCCCCCC)[C@H](OCCOC(=O)CCCCCCC/C=C\CCCCCCCC)[C@@H](OCCOC(=O)CCCCCCC/C=C\CCCCCCCC)COCCOC(=O)CCCCCCC/C=C\CCCCCCCC
InChI
InChI=1S/C126H230O18/c1-7-13-19-25-31-37-43-49-55-61-67-73-79-85-91-97-119(127)137-105-103-133-115-117(135-107-109-139-121(129)99-93-87-81-75-69-63-57-51-45-39-33-27-21-15-9-3)125(143-113-111-141-123(131)101-95-89-83-77-71-65-59-53-47-41-35-29-23-17-11-5)126(144-114-112-142-124(132)102-96-90-84-78-72-66-60-54-48-42-36-30-24-18-12-6)118(136-108-110-140-122(130)100-94-88-82-76-70-64-58-52-46-40-34-28-22-16-10-4)116-134-104-106-138-120(128)98-92-86-80-74-68-62-56-50-44-38-32-26-20-14-8-2/h49-60,117-118,125-126H,7-48,61-116H2,1-6H3/b55-49-,56-50-,57-51-,58-52-,59-53-,60-54-/t117-,118+,125-,126-/m1/s1
InChIKey
LAIORVRDCREVSA-AMAZOXQHSA-N
Compound name
2-[(2S,3R,4R,5R)-2,3,4,5,6-pentakis[2-[(Z)-octadec-9-enoyl]oxyethoxy]hexoxy]ethyl (Z)-octadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

2031.7083 Da
Monoisotopic Mass

43.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 2032.7156 513.0
[M+Na]+ 2054.6975 510.4
[M-H]- 2030.7010 496.4
[M+NH4]+ 2049.7421 541.6
[M+K]+ 2070.6715 539.7
[M+H-H2O]+ 2014.7056 515.9
[M+HCOO]- 2076.7065 480.0
[M+CH3COO]- 2090.7222 425.7
[M+Na-2H]- 2052.6830 478.0
[M]+ 2031.7078 559.3
[M]- 2031.7088 559.3
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.