PubChemLite - Hericene b (C37H58O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C37H58O5/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/h13-14,22,25,27-28,40H,6-12,15-21,23-24,26,29H2,1-5H3/b14-13+,31-25+

InChIKey

UJSYMVCGDZCLIO-DILIWIBYSA-N

Compound name

[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-formyl-3-hydroxy-5-methoxyphenyl]methyl (E)-octadec-9-enoate

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]+	583.43568	239.4
[M+Na]+	605.41762	247.7
[M-H]-	581.42112	230.6
[M+NH4]+	600.46222	243.8
[M+K]+	621.39156	246.0
[M+H-H2O]+	565.42566	246.1
[M+HCOO]-	627.42660	250.0
[M+CH3COO]-	641.44225	262.0
[M+Na-2H]-	603.40307	226.3
[M]+	582.42785	238.6
[M]-	582.42895	238.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

583.43568

239.4

[M+Na]+

605.41762

247.7

[M-H]-

581.42112

230.6

[M+NH4]+

600.46222

243.8

[M+K]+

621.39156

246.0

[M+H-H2O]+

565.42566

246.1

[M+HCOO]-

627.42660

250.0

[M+CH3COO]-

641.44225

262.0

[M+Na-2H]-

603.40307

226.3

[M]+

582.42785

238.6

[M]-

582.42895

238.6

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

Hericene b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe