PubChemLite - Spheroidene (C41H60O)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C41H60O/c1-34(2)20-14-23-37(5)26-17-29-38(6)27-15-24-35(3)21-12-13-22-36(4)25-16-28-39(7)30-18-31-40(8)32-19-33-41(9,10)42-11/h12-13,15-16,18-22,24-28,30-32H,14,17,23,29,33H2,1-11H3/b13-12+,24-15+,25-16+,30-18+,32-19+,35-21+,36-22+,37-26+,38-27+,39-28+,40-31+

InChIKey

FJOCMTHZSURUFA-AXYGSFPTSA-N

Compound name

(6E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E)-31-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,12,14,16,18,20,22,24,26,28-dodecaene

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]+	569.47168	237.6
[M+Na]+	591.45362	243.7
[M+NH4]+	586.49822	240.9
[M+K]+	607.42756	241.4
[M-H]-	567.45712	232.5
[M+Na-2H]-	589.43907	241.4
[M]+	568.46385	237.4
[M]-	568.46495	237.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

569.47168

237.6

[M+Na]+

591.45362

243.7

[M+NH4]+

586.49822

240.9

[M+K]+

607.42756

241.4

[M-H]-

567.45712

232.5

[M+Na-2H]-

589.43907

241.4

[M]+

568.46385

237.4

[M]-

568.46495

237.4

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

Spheroidene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe