CID 468086

Isomer a c60

Structural Information

Molecular Formula
C45H36O4
SMILES
COC1CC(=O)CC2CC3CCC4=CC5C=CC6=C7C5C8=C4C3=C9C3=C2C1CC1=C3C2=C3C(=C4C1CC(=O)CC4OC)CC(=C6)C3=C7C8=C92
InChI
InChI=1S/C45H36O4/c1-48-28-13-22(46)10-20-8-18-5-3-17-7-16-4-6-19-9-21-11-27-36-24(12-23(47)14-29(36)49-2)25-15-26(28)30(20)39-37(25)43-38(27)35(21)41-33(19)31(16)40-32(17)34(18)42(39)45(43)44(40)41/h4,6-7,9,16,18,20,24,26,28-29,31H,3,5,8,10-15H2,1-2H3
InChIKey
WYAWCFWPCXDCNJ-UHFFFAOYSA-N
Compound name
15,23-dimethoxytetradecacyclo[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-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

640.26135 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 641.26863 208.8
[M+Na]+ 663.25057 219.2
[M-H]- 639.25407 218.3
[M+NH4]+ 658.29517 221.7
[M+K]+ 679.22451 202.8
[M+H-H2O]+ 623.25861 212.4
[M+HCOO]- 685.25955 208.5
[M+CH3COO]- 699.27520 212.2
[M+Na-2H]- 661.23602 205.4
[M]+ 640.26080 211.3
[M]- 640.26190 211.3
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.