CID 71587882

Docosyloxymethoxybenzyl azafullerenedione

Structural Information

Molecular Formula
C90H53NO4
SMILES
CCCCCCCCCCCCCCCCCCCCCCOC1=C(C=C(C=C1)CN2C3=C4C5=C6C7=C8C9=C1C%10=C%11C%12=C%13C%14=C%10C9=C9C7=C7C5=C5C4=C4C%10=C%15C%16=C%17C(=C%12C%12=C%11C%11=C1C1=C8C6=C3C3=C1C%11=C1C%12=C%17C(=C%15C4=O)C1=C3C2=O)C1=C%16C2=C3C(=C%131)C%14=C9C7=C3C5=C2%10)OC
InChI
InChI=1S/C90H53NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25-95-29-24-23-28(26-30(29)94-2)27-91-88-83-75-67-56-47-39-37-31-32-34-36-35-33(31)40-41(37)49-53(47)64-69-59(49)58-48(40)51-44(35)52-45(36)54-50-43(34)46-38(32)42(39)55(56)60-57(46)66-61(50)73-65(54)71-63(52)70-62(51)68(58)77-78(69)86(81(83)72(64)67)89(92)85(77)79(70)80(71)87(90(91)93)82(73)84(88)76(66)74(60)75/h23-24,26H,3-22,25,27H2,1-2H3
InChIKey
AQKPPGWPERFFEN-UHFFFAOYSA-N
Compound name
None
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1211.3975 Da
Monoisotopic Mass

28.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1212.4048 323.1
[M+Na]+ 1234.3867 326.2
[M+NH4]+ 1229.4313 324.6
[M+K]+ 1250.3607 327.4
[M-H]- 1210.3902 325.1
[M+Na-2H]- 1232.3722 323.0
[M]+ 1211.3970 324.5
[M]- 1211.3980 324.5
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.