PubChemLite - Botryococcene (C34H58)

Structural Information

Molecular Formula

SMILES

C[C@H](CC[C@H](C)C(=C)CC[C@H](C)C(=C)C)/C=C/[C@@](C)(CC[C@H](C)C(=C)CC[C@H](C)C(=C)C)C=C

InChI

InChI=1S/C34H58/c1-14-34(13,24-22-33(12)32(11)20-18-29(8)26(4)5)23-21-27(6)15-16-30(9)31(10)19-17-28(7)25(2)3/h14,21,23,27-30,33H,1-2,4,10-11,15-20,22,24H2,3,5-9,12-13H3/b23-21+/t27-,28+,29+,30+,33+,34+/m1/s1

InChIKey

RRFKZRGEWFCPGV-KWNNYQEVSA-N

Compound name

(3S,7S,10S,11E,13R,16S,20S)-10-ethenyl-2,3,7,10,13,16,20,21-octamethyl-6,17-dimethylidenedocosa-1,11,21-triene

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]+	467.46114	217.1
[M+Na]+	489.44308	230.5
[M-H]-	465.44658	215.5
[M+NH4]+	484.48768	230.1
[M+K]+	505.41702	235.0
[M+H-H2O]+	449.45112	220.1
[M+HCOO]-	511.45206	211.5
[M+CH3COO]-	525.46771	251.6
[M+Na-2H]-	487.42853	211.7
[M]+	466.45331	219.9
[M]-	466.45441	219.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

467.46114

217.1

[M+Na]+

489.44308

230.5

[M-H]-

465.44658

215.5

[M+NH4]+

484.48768

230.1

[M+K]+

505.41702

235.0

[M+H-H2O]+

449.45112

220.1

[M+HCOO]-

511.45206

211.5

[M+CH3COO]-

525.46771

251.6

[M+Na-2H]-

487.42853

211.7

[M]+

466.45331

219.9

[M]-

466.45441

219.9

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

Botryococcene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe