CID 18986390

21807-69-2

Structural Information

Molecular Formula
C49H68O20
SMILES
C1CCC(C(C1)C(=O)OCC2CO2)C(=O)OCC(COC(=O)C3CCCCC3C(=O)OCC4CO4)(COC(=O)C5CCCCC5C(=O)OCC6CO6)COC(=O)C7CCCCC7C(=O)OCC8CO8
InChI
InChI=1S/C49H68O20/c50-41(62-21-29-17-58-29)33-9-1-5-13-37(33)45(54)66-25-49(26-67-46(55)38-14-6-2-10-34(38)42(51)63-22-30-18-59-30,27-68-47(56)39-15-7-3-11-35(39)43(52)64-23-31-19-60-31)28-69-48(57)40-16-8-4-12-36(40)44(53)65-24-32-20-61-32/h29-40H,1-28H2
InChIKey
LSKOMFWASSBYPG-UHFFFAOYSA-N
Compound name
2-O-[3-[2-(oxiran-2-ylmethoxycarbonyl)cyclohexanecarbonyl]oxy-2,2-bis[[2-(oxiran-2-ylmethoxycarbonyl)cyclohexanecarbonyl]oxymethyl]propyl] 1-O-(oxiran-2-ylmethyl) cyclohexane-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

9
Patents

976.4304 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 977.43768 277.6
[M+Na]+ 999.41962 280.8
[M-H]- 975.42312 278.9
[M+NH4]+ 994.46422 278.8
[M+K]+ 1015.3936 275.4
[M+H-H2O]+ 959.42766 266.0
[M+HCOO]- 1021.4286 279.7
[M+CH3COO]- 1035.4443 283.8
[M+Na-2H]- 997.40507 293.0
[M]+ 976.42985 282.7
[M]- 976.43095 282.7
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