CID 468087

Bis(cyclohexanol) c60

Structural Information

Molecular Formula
C43H36O2
SMILES
C1CC2CC3=C4C5=C2C(CC6CCC7=CC8C=CC9=C2C8C8=C7C6=C5C5=C8C2=C2C(=C9)CC(=C6C3CC(CC6)O)C2=C45)CC1O
InChI
InChI=1S/C43H36O2/c44-23-6-5-20-13-28-26-15-24(45)7-8-25(26)27-14-22-11-19-4-2-16-9-17-1-3-18-10-21(12-23)29(20)37-36(28)41-35(27)34(22)39-32(19)30(16)38-31(17)33(18)40(37)43(41)42(38)39/h2,4,9,11,16,18,20-21,23-24,26,30,44-45H,1,3,5-8,10,12-15H2
InChIKey
JYYMPZIAUZHLOL-UHFFFAOYSA-N
Compound name
tetradecacyclo[25.14.1.14,37.06,36.09,35.011,33.013,32.014,19.020,30.022,28.029,40.031,39.034,38.041,43]tritetraconta-4,7,9(35),10,13,20(30),28,31,33,37(43),38,40-dodecaene-17,25-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

584.27155 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 585.27883 193.1
[M+Na]+ 607.26077 203.8
[M-H]- 583.26427 201.9
[M+NH4]+ 602.30537 206.9
[M+K]+ 623.23471 186.1
[M+H-H2O]+ 567.26881 197.3
[M+HCOO]- 629.26975 192.5
[M+CH3COO]- 643.28540 197.1
[M+Na-2H]- 605.24622 191.0
[M]+ 584.27100 193.8
[M]- 584.27210 193.8
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.