PubChemLite - 3-methyl-1,2-didehydro-2,3-dihydrobotryococcene (C31H52)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C31H52/c1-11-31(10,23-14-19-28(7)20-21-30(9)26(4)5)24-22-29(8)18-13-17-27(6)16-12-15-25(2)3/h11,15,17,19,22,24,29-30H,1,4,12-14,16,18,20-21,23H2,2-3,5-10H3/b24-22+,27-17+,28-19+/t29-,30?,31-/m1/s1

InChIKey

UJRFKENHJISTAF-KHZPPISQSA-N

Compound name

(6E,10S,11E,13R,16E)-10-ethenyl-2,3,6,10,13,17,21-heptamethyldocosa-1,6,11,16,20-pentaene

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]+	425.41418	217.8
[M+Na]+	447.39612	225.2
[M-H]-	423.39962	207.8
[M+NH4]+	442.44072	220.9
[M+K]+	463.37006	209.3
[M+H-H2O]+	407.40416	211.6
[M+HCOO]-	469.40510	215.1
[M+CH3COO]-	483.42075	238.9
[M+Na-2H]-	445.38157	206.1
[M]+	424.40635	215.1
[M]-	424.40745	215.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

425.41418

217.8

[M+Na]+

447.39612

225.2

[M-H]-

423.39962

207.8

[M+NH4]+

442.44072

220.9

[M+K]+

463.37006

209.3

[M+H-H2O]+

407.40416

211.6

[M+HCOO]-

469.40510

215.1

[M+CH3COO]-

483.42075

238.9

[M+Na-2H]-

445.38157

206.1

[M]+

424.40635

215.1

[M]-

424.40745

215.1

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

3-methyl-1,2-didehydro-2,3-dihydrobotryococcene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe