PubChemLite - C33 botryococcene (C33H56)

Structural Information

Molecular Formula

SMILES

CC(CCC(C)C(=C)CCC(C)C(=C)C)/C=C/C(C)(CC/C=C(\C)/CCC(C)C(=C)C)C=C

InChI

InChI=1S/C33H56/c1-13-33(12,23-14-15-27(6)16-18-29(8)25(2)3)24-22-28(7)17-19-31(10)32(11)21-20-30(9)26(4)5/h13,15,22,24,28-31H,1-2,4,11,14,16-21,23H2,3,5-10,12H3/b24-22+,27-15+

InChIKey

GUAPAZWRZCOQGT-JQUYWNEBSA-N

Compound name

(6E,11E)-10-ethenyl-2,3,6,10,13,16,20,21-octamethyl-17-methylidenedocosa-1,6,11,21-tetraene

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]+	453.44548	215.7
[M+Na]+	475.42742	228.8
[M-H]-	451.43092	213.1
[M+NH4]+	470.47202	227.2
[M+K]+	491.40136	232.3
[M+H-H2O]+	435.43546	218.2
[M+HCOO]-	497.43640	212.8
[M+CH3COO]-	511.45205	247.4
[M+Na-2H]-	473.41287	210.0
[M]+	452.43765	218.4
[M]-	452.43875	218.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

453.44548

215.7

[M+Na]+

475.42742

228.8

[M-H]-

451.43092

213.1

[M+NH4]+

470.47202

227.2

[M+K]+

491.40136

232.3

[M+H-H2O]+

435.43546

218.2

[M+HCOO]-

497.43640

212.8

[M+CH3COO]-

511.45205

247.4

[M+Na-2H]-

473.41287

210.0

[M]+

452.43765

218.4

[M]-

452.43875

218.4

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

C33 botryococcene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe