PubChemLite - Docosyloxymethoxybenzyl azafullerenedione (C90H53NO4)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	1212.4048	324.6
[M+Na]+	1234.3867	329.1
[M-H]-	1210.3902	327.4
[M+NH4]+	1229.4313	327.0
[M+K]+	1250.3607	329.0
[M+H-H2O]+	1194.3948	326.9
[M+HCOO]-	1256.3957	326.6
[M+CH3COO]-	1270.4114	326.4
[M+Na-2H]-	1232.3722	323.0
[M]+	1211.3970	330.6
[M]-	1211.3980	330.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1212.4048

324.6

[M+Na]+

1234.3867

329.1

[M-H]-

1210.3902

327.4

[M+NH4]+

1229.4313

327.0

[M+K]+

1250.3607

329.0

[M+H-H2O]+

1194.3948

326.9

[M+HCOO]-

1256.3957

326.6

[M+CH3COO]-

1270.4114

326.4

[M+Na-2H]-

1232.3722

323.0

[M]+

1211.3970

330.6

[M]-

1211.3980

330.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Docosyloxymethoxybenzyl azafullerenedione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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