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
2
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 307.6
[M+Na]+ 913.60116 311.3
[M-H]- 889.60466 306.7
[M+NH4]+ 908.64576 323.0
[M+K]+ 929.57510 319.1
[M+H-H2O]+ 873.60920 309.0
[M+HCOO]- 935.61014 288.6
[M+CH3COO]- 949.62579 305.4
[M+Na-2H]- 911.58661 289.0
[M]+ 890.61139 310.7
[M]- 890.61249 310.7
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.