CID 44147496

94160-26-6

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 202.6
[M+Na]+ 451.19384 209.6
[M-H]- 427.19734 204.4
[M+NH4]+ 446.23844 210.8
[M+K]+ 467.16778 205.6
[M+H-H2O]+ 411.20188 205.0
[M+HCOO]- 473.20282 200.7
[M+CH3COO]- 487.21847 222.1
[M+Na-2H]- 449.17929 194.2
[M]+ 428.20407 200.8
[M]- 428.20517 200.8
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.