PubChemLite - Tetraprenyl-beta-curcumene (C35H56)

Structural Information

Molecular Formula

SMILES

CC1=CCC(=CC1)[C@H](C)CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C

InChI

InChI=1S/C35H56/c1-28(2)14-9-15-29(3)16-10-17-30(4)18-11-19-31(5)20-12-21-32(6)22-13-23-34(8)35-26-24-33(7)25-27-35/h14,16,18,20,22,24,27,34H,9-13,15,17,19,21,23,25-26H2,1-8H3/b29-16+,30-18+,31-20+,32-22+/t34-/m1/s1

InChIKey

JNKLTDAEXGOBGE-NLSUEFBUSA-N

Compound name

1-methyl-4-[(2R,5E,9E,13E,17E)-6,10,14,18,22-pentamethyltricosa-5,9,13,17,21-pentaen-2-yl]cyclohexa-1,4-diene

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]+	477.44548	234.4
[M+Na]+	499.42742	231.3
[M-H]-	475.43092	233.7
[M+NH4]+	494.47202	242.2
[M+K]+	515.40136	223.1
[M+H-H2O]+	459.43546	226.0
[M+HCOO]-	521.43640	243.8
[M+CH3COO]-	535.45205	247.7
[M+Na-2H]-	497.41287	220.1
[M]+	476.43765	235.1
[M]-	476.43875	235.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.44548

234.4

[M+Na]+

499.42742

231.3

[M-H]-

475.43092

233.7

[M+NH4]+

494.47202

242.2

[M+K]+

515.40136

223.1

[M+H-H2O]+

459.43546

226.0

[M+HCOO]-

521.43640

243.8

[M+CH3COO]-

535.45205

247.7

[M+Na-2H]-

497.41287

220.1

[M]+

476.43765

235.1

[M]-

476.43875

235.1

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

Tetraprenyl-beta-curcumene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe