PubChemLite - Hericenone e (C37H54O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C37H54O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-36(40)43-28-31-26-35(42-5)33(37(41)34(31)27-38)23-22-30(4)25-32(39)24-29(2)3/h10-11,13-14,22,24,26-27,41H,6-9,12,15-21,23,25,28H2,1-5H3/b11-10+,14-13+,30-22+

InChIKey

SUAXEWQRYKSWIW-JWUQTBJASA-N

Compound name

[4-[(2E)-3,7-dimethyl-5-oxoocta-2,6-dienyl]-2-formyl-3-hydroxy-5-methoxyphenyl]methyl (9E,12E)-octadeca-9,12-dienoate

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]+	595.39928	237.5
[M+Na]+	617.38122	246.9
[M-H]-	593.38472	232.5
[M+NH4]+	612.42582	244.9
[M+K]+	633.35516	244.8
[M+H-H2O]+	577.38926	239.9
[M+HCOO]-	639.39020	247.4
[M+CH3COO]-	653.40585	262.8
[M+Na-2H]-	615.36667	225.7
[M]+	594.39145	236.8
[M]-	594.39255	236.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

595.39928

237.5

[M+Na]+

617.38122

246.9

[M-H]-

593.38472

232.5

[M+NH4]+

612.42582

244.9

[M+K]+

633.35516

244.8

[M+H-H2O]+

577.38926

239.9

[M+HCOO]-

639.39020

247.4

[M+CH3COO]-

653.40585

262.8

[M+Na-2H]-

615.36667

225.7

[M]+

594.39145

236.8

[M]-

594.39255

236.8

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

Hericenone e

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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