PubChemLite - Hericene c (C37H60O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC(=O)OCC1=CC(=C(C(=C1C=O)O)C/C=C(\C)/CCC=C(C)C)OC

InChI

InChI=1S/C37H60O5/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-36(39)42-29-32-27-35(41-5)33(37(40)34(32)28-38)26-25-31(4)23-21-22-30(2)3/h22,25,27-28,40H,6-21,23-24,26,29H2,1-5H3/b31-25+

InChIKey

MUPDKCFZUFURPT-QCKNELIISA-N

Compound name

[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-formyl-3-hydroxy-5-methoxyphenyl]methyl octadecanoate

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]+	585.45138	256.4
[M+Na]+	607.43332	256.6
[M+NH4]+	602.47792	255.1
[M+K]+	623.40726	255.1
[M-H]-	583.43682	243.9
[M+Na-2H]-	605.41877	255.5
[M]+	584.44355	252.7
[M]-	584.44465	252.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

585.45138

256.4

[M+Na]+

607.43332

256.6

[M+NH4]+

602.47792

255.1

[M+K]+

623.40726

255.1

[M-H]-

583.43682

243.9

[M+Na-2H]-

605.41877

255.5

[M]+

584.44355

252.7

[M]-

584.44465

252.7

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

Hericene c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe