CID 44152233

71243-43-1

Structural Information

Molecular Formula
C21H26O8
SMILES
CCC(COCC=C)(COCC=C)COC(=O)C1=C(C=C(C=C1)C(=O)O)C(=O)O
InChI
InChI=1S/C21H26O8/c1-4-9-27-12-21(6-3,13-28-10-5-2)14-29-20(26)16-8-7-15(18(22)23)11-17(16)19(24)25/h4-5,7-8,11H,1-2,6,9-10,12-14H2,3H3,(H,22,23)(H,24,25)
InChIKey
GEPKKMRQHIEECH-UHFFFAOYSA-N
Compound name
4-[2,2-bis(prop-2-enoxymethyl)butoxycarbonyl]benzene-1,3-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

406.16278 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.17006 193.0
[M+Na]+ 429.15200 196.2
[M-H]- 405.15550 192.6
[M+NH4]+ 424.19660 201.8
[M+K]+ 445.12594 194.0
[M+H-H2O]+ 389.16004 185.8
[M+HCOO]- 451.16098 208.5
[M+CH3COO]- 465.17663 219.6
[M+Na-2H]- 427.13745 191.0
[M]+ 406.16223 199.8
[M]- 406.16333 199.8
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.