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 201.4
[M+Na]+ 493.13165 204.2
[M+NH4]+ 488.17625 210.3
[M+K]+ 509.10559 203.7
[M-H]- 469.13515 208.2
[M+Na-2H]- 491.11710 210.6
[M]+ 470.14188 204.2
[M]- 470.14298 204.2
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

patents stripe