CID 6437740

Einecs 274-365-1

Structural Information

Molecular Formula
C27H42O9
SMILES
CCCC(CCC)(C(=O)OCCOC(=O)C=C)C(CCC)(/C=C/C)C(=O)OCC(COC(=O)C=C)O
InChI
InChI=1S/C27H42O9/c1-7-13-26(14-8-2,24(31)34-18-17-33-22(29)11-5)27(15-9-3,16-10-4)25(32)36-20-21(28)19-35-23(30)12-6/h9,11-12,15,21,28H,5-8,10,13-14,16-20H2,1-4H3/b15-9+
InChIKey
NPWZHPHIELRMJB-OQLLNIDSSA-N
Compound name
1-O-(2-hydroxy-3-prop-2-enoyloxypropyl) 4-O-(2-prop-2-enoyloxyethyl) 2-[(E)-prop-1-enyl]-2,3,3-tripropylbutanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

510.2829 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 511.29018 216.7
[M+Na]+ 533.27212 224.1
[M-H]- 509.27562 220.5
[M+NH4]+ 528.31672 229.8
[M+K]+ 549.24606 223.5
[M+H-H2O]+ 493.28016 216.5
[M+HCOO]- 555.28110 223.2
[M+CH3COO]- 569.29675 240.1
[M+Na-2H]- 531.25757 207.7
[M]+ 510.28235 220.6
[M]- 510.28345 220.6
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.