CID 6441427

9-octadecenoic acid (9z)-, 1,1'-(2,2-bis((3-(((9z)-1-oxo-9-octadecen-1-yl)oxy)-2,2-bis((((9z)-1-oxo-9-octadecen-1-yl)oxy)methyl)propoxy)methyl)-1,3-propanediyl) ester

Structural Information

Molecular Formula
C159H288O18
SMILES
CCCCCCCC/C=C/CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C/CCCCCCCC)(COCC(COC(=O)CCCCCCC/C=C\CCCCCCCC)(COC(=O)CCCCCCC/C=C/CCCCCCCC)COC(=O)CCCCCCC/C=C/CCCCCCCC)COCC(COC(=O)CCCCCCC/C=C/CCCCCCCC)(COC(=O)CCCCCCC/C=C/CCCCCCCC)COC(=O)CCCCCCC/C=C/CCCCCCCC
InChI
InChI=1S/C159H288O18/c1-9-17-25-33-41-49-57-65-73-81-89-97-105-113-121-129-149(160)170-141-157(142-171-150(161)130-122-114-106-98-90-82-74-66-58-50-42-34-26-18-10-2,137-168-139-158(143-172-151(162)131-123-115-107-99-91-83-75-67-59-51-43-35-27-19-11-3,144-173-152(163)132-124-116-108-100-92-84-76-68-60-52-44-36-28-20-12-4)145-174-153(164)133-125-117-109-101-93-85-77-69-61-53-45-37-29-21-13-5)138-169-140-159(146-175-154(165)134-126-118-110-102-94-86-78-70-62-54-46-38-30-22-14-6,147-176-155(166)135-127-119-111-103-95-87-79-71-63-55-47-39-31-23-15-7)148-177-156(167)136-128-120-112-104-96-88-80-72-64-56-48-40-32-24-16-8/h65-80H,9-64,81-148H2,1-8H3/b73-65+,74-66+,75-67-,76-68+,77-69+,78-70+,79-71+,80-72+
InChIKey
ADGHQLSHWNXHQZ-PKXWZVDDSA-N
Compound name
[3-[(E)-octadec-9-enoyl]oxy-2-[[3-[(Z)-octadec-9-enoyl]oxy-2,2-bis[[(E)-octadec-9-enoyl]oxymethyl]propoxy]methyl]-2-[[3-[(E)-octadec-9-enoyl]oxy-2,2-bis[[(E)-octadec-9-enoyl]oxymethyl]propoxy]methyl]propyl] (E)-octadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

2486.162 Da
Monoisotopic Mass

59.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 2487.1693 526.5
[M+Na]+ 2509.1512 521.8
[M-H]- 2485.1547 509.0
[M+NH4]+ 2504.1958 557.1
[M+K]+ 2525.1252 559.7
[M+H-H2O]+ 2469.1593 525.0
[M+HCOO]- 2531.1602 497.5
[M+CH3COO]- 2545.1759 441.2
[M+Na-2H]- 2507.1367 492.7
[M]+ 2486.1615 595.6
[M]- 2486.1625 595.6
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.