CID 73557350

Butanedioic acid, dodecenyl-, 4,4',4''-(1,2,3-propanetriyl) ester

Structural Information

Molecular Formula
C51H86O12
SMILES
CCCCCCCCC/C=C/CC(CC(=O)O)C(=O)OCC(COC(=O)CC(C/C=C/CCCCCCCCC)C(=O)O)OC(=O)CC(C/C=C/CCCCCCCCC)C(=O)O
InChI
InChI=1S/C51H86O12/c1-4-7-10-13-16-19-22-25-28-31-34-42(49(56)57)38-47(54)61-40-45(63-48(55)39-43(50(58)59)35-32-29-26-23-20-17-14-11-8-5-2)41-62-51(60)44(37-46(52)53)36-33-30-27-24-21-18-15-12-9-6-3/h28-33,42-45H,4-27,34-41H2,1-3H3,(H,52,53)(H,56,57)(H,58,59)/b31-28+,32-29+,33-30+
InChIKey
KBTMEQRTLXDEQJ-MSMGOPBLSA-N
Compound name
(E)-3-[2,3-bis[[(E)-3-carboxypentadec-5-enoyl]oxy]propoxycarbonyl]pentadec-5-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

890.61194 Da
Monoisotopic Mass

15.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 891.61922 312.1
[M+Na]+ 913.60116 311.7
[M+NH4]+ 908.64576 320.1
[M+K]+ 929.57510 317.1
[M-H]- 889.60466 309.8
[M+Na-2H]- 911.58661 311.0
[M]+ 890.61139 313.0
[M]- 890.61249 313.0
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.