PubChemLite - (2e,14e,18e)-lycopatriene (C40H76)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C40H76/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h19,21-22,34,37-40H,11-18,20,23-32H2,1-10H3/b35-21+,36-22+/t37-,38-,39+,40+/m1/s1

InChIKey

YFTFJUGGUKHGMJ-PQPPKSKMSA-N

Compound name

(6S,10R,14E,18E,23R,27R)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,14,18-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]+	557.60198	251.5
[M+Na]+	579.58392	262.1
[M-H]-	555.58742	241.8
[M+NH4]+	574.62852	260.3
[M+K]+	595.55786	268.0
[M+H-H2O]+	539.59196	254.6
[M+HCOO]-	601.59290	242.7
[M+CH3COO]-	615.60855	268.4
[M+Na-2H]-	577.56937	240.5
[M]+	556.59415	252.5
[M]-	556.59525	252.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

557.60198

251.5

[M+Na]+

579.58392

262.1

[M-H]-

555.58742

241.8

[M+NH4]+

574.62852

260.3

[M+K]+

595.55786

268.0

[M+H-H2O]+

539.59196

254.6

[M+HCOO]-

601.59290

242.7

[M+CH3COO]-

615.60855

268.4

[M+Na-2H]-

577.56937

240.5

[M]+

556.59415

252.5

[M]-

556.59525

252.5

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

(2e,14e,18e)-lycopatriene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe