CID 53912667

3-(2,2-bis(2-(carboxymethyl)prop-2-enoyloxymethyl)butoxycarbonyl)but-3-enoic acid

Structural Information

Molecular Formula
C21H26O12
SMILES
CCC(COC(=O)C(=C)CC(=O)O)(COC(=O)C(=C)CC(=O)O)COC(=O)C(=C)CC(=O)O
InChI
InChI=1S/C21H26O12/c1-5-21(9-31-18(28)12(2)6-15(22)23,10-32-19(29)13(3)7-16(24)25)11-33-20(30)14(4)8-17(26)27/h2-11H2,1H3,(H,22,23)(H,24,25)(H,26,27)
InChIKey
IEWPPCGOERNHPY-UHFFFAOYSA-N
Compound name
3-[2,2-bis[2-(carboxymethyl)prop-2-enoyloxymethyl]butoxycarbonyl]but-3-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

470.14243 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.149706 203.6
[M+Na]+ 493.131648 211.1
[M-H]- 469.135154 214.3
[M+NH4]+ 488.176253 219.3
[M+K]+ 509.105588 208.4
[M+H-H2O]+ 453.139690 205.7
[M+HCOO]- 515.140631 199.7
[M+CH3COO]- 529.156281 228.7
[M+Na-2H]- 491.117096 197.0
[M]+ 470.14188142 205.0
[M]- 470.14297858 205.0
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

patents stripe