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]+ 471.14971 203.6
[M+Na]+ 493.13165 211.1
[M-H]- 469.13515 214.3
[M+NH4]+ 488.17625 219.3
[M+K]+ 509.10559 208.4
[M+H-H2O]+ 453.13969 205.7
[M+HCOO]- 515.14063 199.7
[M+CH3COO]- 529.15628 228.7
[M+Na-2H]- 491.11710 197.0
[M]+ 470.14188 205.0
[M]- 470.14298 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