PubChemLite - 3'h-cyclopropa[1,9][5,6]fullerene-c60-ih-3'-butanoic acid, 3'-phenyl-, methyl ester (C72H14O2)

Structural Information

Molecular Formula

SMILES

COC(=O)CCCC1(C23C14C5=C6C7=C8C9=C1C%10=C%11C%12=C%13C%14=C%10C%10=C1C1=C%15C%16=C%17C%18=C%19C%20=C%21C%22=C%23C%24=C%25C%26=C(C7=C9C%11=C%26C%12=C%24C%22=C%13C%20=C%14C%18=C%10%16)C7=C%25C9=C(C4=C76)C4=C2C(=C%17C3=C%15C5=C81)C%19=C%21C4=C%239)C1=CC=CC=C1

InChI

InChI=1S/C72H14O2/c1-74-11(73)8-5-9-70(10-6-3-2-4-7-10)71-66-58-50-40-30-22-14-12-13-16-20-18(14)26-34-28(20)38-32-24(16)25-17(13)21-19-15(12)23(22)31-37-27(19)35-29(21)39-33(25)43-42(32)52-46(38)56-48(34)54(44(50)36(26)30)62(66)64(56)68-60(52)61-53(43)47(39)57-49(35)55-45(37)51(41(31)40)59(58)67(71)63(55)65(57)69(61)72(68,70)71/h2-4,6-7H,5,8-9H2,1H3

InChIKey

FIGVSQKKPIKBST-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]+	911.10665	321.6
[M+Na]+	933.08859	323.8
[M+NH4]+	928.13319	322.6
[M+K]+	949.06253	324.8
[M-H]-	909.09209	322.9
[M+Na-2H]-	931.07404	321.5
[M]+	910.09882	322.6
[M]-	910.09992	322.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

911.10665

321.6

[M+Na]+

933.08859

323.8

[M+NH4]+

928.13319

322.6

[M+K]+

949.06253

324.8

[M-H]-

909.09209

322.9

[M+Na-2H]-

931.07404

321.5

[M]+

910.09882

322.6

[M]-

910.09992

322.6

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

3'h-cyclopropa[1,9][5,6]fullerene-c60-ih-3'-butanoic acid, 3'-phenyl-, methyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe