PubChemLite - Schembl2960106 (C40H50O)

Structural Information

Molecular Formula

SMILES

CC1=C(C(CC(C1)O)(C)C)C#C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2=C(C=CC(=C2C)C)C)/C)/C

InChI

InChI=1S/C40H50O/c1-29(17-13-19-31(3)21-25-38-34(6)24-23-33(5)36(38)8)15-11-12-16-30(2)18-14-20-32(4)22-26-39-35(7)27-37(41)28-40(39,9)10/h11-21,23-25,37,41H,27-28H2,1-10H3/b12-11+,17-13+,18-14+,25-21+,29-15+,30-16+,31-19+,32-20+

InChIKey

SOJDGAXLAOSMCR-FQEPDEJYSA-N

Compound name

3,5,5-trimethyl-4-[(3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,3,6-trimethylphenyl)octadeca-3,5,7,9,11,13,15,17-octaen-1-ynyl]cyclohex-3-en-1-ol

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]+	547.39345	242.1
[M+Na]+	569.37539	247.5
[M-H]-	545.37889	243.5
[M+NH4]+	564.41999	248.6
[M+K]+	585.34933	233.3
[M+H-H2O]+	529.38343	229.4
[M+HCOO]-	591.38437	247.1
[M+CH3COO]-	605.40002	255.5
[M+Na-2H]-	567.36084	227.6
[M]+	546.38562	235.0
[M]-	546.38672	235.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

547.39345

242.1

[M+Na]+

569.37539

247.5

[M-H]-

545.37889

243.5

[M+NH4]+

564.41999

248.6

[M+K]+

585.34933

233.3

[M+H-H2O]+

529.38343

229.4

[M+HCOO]-

591.38437

247.1

[M+CH3COO]-

605.40002

255.5

[M+Na-2H]-

567.36084

227.6

[M]+

546.38562

235.0

[M]-

546.38672

235.0

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

Schembl2960106

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe