CID 468082

3-{[(4-methylcyclohex-2-enyl)methyl]oxycarbonyl}propanoic acid fullerene derivative

Structural Information

Molecular Formula
C45H32O4
SMILES
CC1C=CC(C2=C3CC4=CC5=C6C7C(C=C5)C=C8CCC9C=CC5=C%10C(=C(C12)C=C5)C1=C3C4=C6C2=C1C%10=C9C8=C72)COC(=O)CCC(=O)O
InChI
InChI=1S/C45H32O4/c1-18-2-3-24(17-49-29(48)13-12-28(46)47)31-27-16-25-15-23-9-8-22-14-21-7-6-19-4-5-20-10-11-26(30(18)31)38-33(20)40-32(19)34(21)41-35(22)36(23)42-37(25)39(27)43(38)45(40)44(41)42/h2-5,8-11,14-15,18-19,22,24,30,35H,6-7,12-13,16-17H2,1H3,(H,46,47)
InChIKey
SALWXZOYFGWRAB-UHFFFAOYSA-N
Compound name
4-[(8-methyl-5-tridecacyclo[22.13.1.13,33.04,9.010,32.013,31.016,29.019,28.021,26.025,36.027,35.030,34.037,39]nonatriaconta-1(38),3,6,10(32),11,13(31),14,19,22,24,27,29,33(39),34,36-pentadecaenyl)methoxy]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

636.23004 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 637.23732 223.8
[M+Na]+ 659.21926 228.6
[M-H]- 635.22276 231.3
[M+NH4]+ 654.26386 237.4
[M+K]+ 675.19320 217.8
[M+H-H2O]+ 619.22730 223.3
[M+HCOO]- 681.22824 222.6
[M+CH3COO]- 695.24389 226.3
[M+Na-2H]- 657.20471 219.9
[M]+ 636.22949 228.9
[M]- 636.23059 228.9
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.