CID 16133172

3,3'-diethyl 3'h-cyclopropa[1,2][5,6]fullerene-c60-ih-3',3'-dicarboxylate

Structural Information

Molecular Formula
C67H10O4
SMILES
CCOC(=O)C1(C23C14C5=C6C7=C8C5=C9C1=C5C%10=C%11C%12=C%13C%10=C%10C1=C8C1=C%10C8=C%10C%14=C%15C%16=C%17C(=C%12C%12=C%17C%17=C%18C%16=C%16C%15=C%15C%10=C1C7=C%15C1=C%16C(=C%18C7=C2C2=C%10C(=C5C9=C42)C%11=C%12C%10=C%177)C3=C16)C%14=C%138)C(=O)OCC
InChI
InChI=1S/C67H10O4/c1-3-70-63(68)67(64(69)71-4-2)65-59-52-45-33-25-16-7-5-6-8-11(7)20-27(25)35-36-28(20)26-17(8)19-15-10(6)13-12-9(5)14-18(16)31(33)39-37-23(14)21(12)29-30-22(13)24(15)38-40-32(19)34(26)46-48(36)57(56(59)47(35)45)60-53(46)51(40)55-44(38)42(30)49-41(29)43(37)54(50(39)52)61(65)58(49)62(55)66(60,65)67/h3-4H2,1-2H3
InChIKey
SAXGZTISOBCOLN-UHFFFAOYSA-N
Compound name
None
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

878.0579 Da
Monoisotopic Mass

16.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 879.06518 323.8
[M+Na]+ 901.04712 327.1
[M-H]- 877.05062 325.8
[M+NH4]+ 896.09172 325.4
[M+K]+ 917.02106 326.8
[M+H-H2O]+ 861.05516 325.3
[M+HCOO]- 923.05610 325.1
[M+CH3COO]- 937.07175 324.9
[M+Na-2H]- 899.03257 322.2
[M]+ 878.05735 327.3
[M]- 878.05845 327.3
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.