CID 44147496

Einecs 303-309-1

Structural Information

Molecular Formula
C21H32O9
SMILES
CC(/C=C/C(=O)O)COCC(OCC(/C=C/C(=O)O)C)COCC(/C=C/C(=O)O)C
InChI
InChI=1S/C21H32O9/c1-15(4-7-19(22)23)10-28-13-18(30-12-17(3)6-9-21(26)27)14-29-11-16(2)5-8-20(24)25/h4-9,15-18H,10-14H2,1-3H3,(H,22,23)(H,24,25)(H,26,27)/b7-4+,8-5+,9-6+
InChIKey
KVOOVBBGTRCNKD-OTWDQPKHSA-N
Compound name
(E)-5-[2,3-bis[(E)-4-carboxy-2-methylbut-3-enoxy]propoxy]-4-methylpent-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

428.20462 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.21190 206.8
[M+Na]+ 451.19384 209.1
[M+NH4]+ 446.23844 211.8
[M+K]+ 467.16778 207.8
[M-H]- 427.19734 207.0
[M+Na-2H]- 449.17929 213.4
[M]+ 428.20407 207.2
[M]- 428.20517 207.2
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.