PubChemLite - Bis-(dicarboxylic acid) c60 (C38H18O8)

Structural Information

Molecular Formula

SMILES

C1C2=CC3=C4C5=C(C=C3)C6C7(C6(C(=O)O)C(=O)O)CC8=C9C7=C5C3C44C2(C4(C(=O)O)C(=O)O)C2=C1C=C1C=CC(=C8)C4=C9C3C2=C14

InChI

InChI=1S/C38H18O8/c39-30(40)35(31(41)42)29-16-4-3-12-7-15-8-13-5-10-1-2-11-6-14-9-34(29,35)27-19(14)21-17(11)18(10)22-23(21)28-24(27)20(16)25(12)37(28)36(15,26(13)22)38(37,32(43)44)33(45)46/h1-7,23,28-29H,8-9H2,(H,39,40)(H,41,42)(H,43,44)(H,45,46)

InChIKey

SPFZRGCMBZUXPI-UHFFFAOYSA-N

Compound name

tetradecacyclo[16.14.1.13,28.03,5.06,27.09,26.011,23.013,22.015,20.019,31.021,30.023,25.025,29.032,34]tetratriaconta-1(32),6(27),7,9(26),10,13(22),14,16,18(33),19(31),20,28(34)-dodecaene-4,4,24,24-tetracarboxylic acid

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]+	603.10744	291.1
[M+Na]+	625.08938	300.5
[M-H]-	601.09288	294.8
[M+NH4]+	620.13398	295.7
[M+K]+	641.06332	300.1
[M+H-H2O]+	585.09742	282.5
[M+HCOO]-	647.09836	296.3
[M+CH3COO]-	661.11401	298.0
[M+Na-2H]-	623.07483	290.7
[M]+	602.09961	307.2
[M]-	602.10071	307.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

603.10744

291.1

[M+Na]+

625.08938

300.5

[M-H]-

601.09288

294.8

[M+NH4]+

620.13398

295.7

[M+K]+

641.06332

300.1

[M+H-H2O]+

585.09742

282.5

[M+HCOO]-

647.09836

296.3

[M+CH3COO]-

661.11401

298.0

[M+Na-2H]-

623.07483

290.7

[M]+

602.09961

307.2

[M]-

602.10071

307.2

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

Bis-(dicarboxylic acid) c60

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe