PubChemLite - Hericene a (C35H56O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C35H56O5/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-22-34(37)40-27-30-25-33(39-5)31(35(38)32(30)26-36)24-23-29(4)21-19-20-28(2)3/h20,23,25-26,38H,6-19,21-22,24,27H2,1-5H3/b29-23+

InChIKey

PLUINHYLFTYIKB-BYNJWEBRSA-N

Compound name

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

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]+	557.42008	248.9
[M+Na]+	579.40202	242.5
[M-H]-	555.40552	225.7
[M+NH4]+	574.44662	238.6
[M+K]+	595.37596	241.9
[M+H-H2O]+	539.41006	239.4
[M+HCOO]-	601.41100	245.0
[M+CH3COO]-	615.42665	257.6
[M+Na-2H]-	577.38747	237.1
[M]+	556.41225	234.0
[M]-	556.41335	234.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

557.42008

248.9

[M+Na]+

579.40202

242.5

[M-H]-

555.40552

225.7

[M+NH4]+

574.44662

238.6

[M+K]+

595.37596

241.9

[M+H-H2O]+

539.41006

239.4

[M+HCOO]-

601.41100

245.0

[M+CH3COO]-

615.42665

257.6

[M+Na-2H]-

577.38747

237.1

[M]+

556.41225

234.0

[M]-

556.41335

234.0

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

Hericene a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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