PubChemLite - Schembl2840472 (C40H64O)

Structural Information

Molecular Formula

SMILES

CC1=C(C(C(CC1)O)(C)C)CC/C(=C/CC/C(=C/C=C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)/C)/C

InChI

InChI=1S/C40H64O/c1-31(2)17-13-20-34(5)23-15-25-35(6)24-14-21-32(3)18-11-12-19-33(4)22-16-26-36(7)27-29-38-37(8)28-30-39(41)40(38,9)10/h11-12,17-19,23-24,26,39,41H,13-16,20-22,25,27-30H2,1-10H3/b12-11+,32-18+,33-19+,34-23+,35-24+,36-26+

InChIKey

MEPHITUHSGRCOU-GGKYTULYSA-N

Compound name

3-[(3E,7E,9E,11E,15E,19E)-3,7,12,16,20,24-hexamethylpentacosa-3,7,9,11,15,19,23-heptaenyl]-2,2,4-trimethylcyclohex-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]+	561.50298	249.6
[M+Na]+	583.48492	246.6
[M-H]-	559.48842	233.5
[M+NH4]+	578.52952	246.4
[M+K]+	599.45886	236.9
[M+H-H2O]+	543.49296	243.2
[M+HCOO]-	605.49390	242.9
[M+CH3COO]-	619.50955	261.0
[M+Na-2H]-	581.47037	232.4
[M]+	560.49515	238.0
[M]-	560.49625	238.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

561.50298

249.6

[M+Na]+

583.48492

246.6

[M-H]-

559.48842

233.5

[M+NH4]+

578.52952

246.4

[M+K]+

599.45886

236.9

[M+H-H2O]+

543.49296

243.2

[M+HCOO]-

605.49390

242.9

[M+CH3COO]-

619.50955

261.0

[M+Na-2H]-

581.47037

232.4

[M]+

560.49515

238.0

[M]-

560.49625

238.0

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

Schembl2840472

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe