PubChemLite - 3-methoxyleprotene (C41H50O)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=C(C=C1)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2=C(C(=C(C=C2C)OC)C)C)/C)/C)C

InChI

InChI=1S/C41H50O/c1-29(18-14-20-31(3)22-26-39-34(6)25-24-33(5)36(39)8)16-12-13-17-30(2)19-15-21-32(4)23-27-40-35(7)28-41(42-11)38(10)37(40)9/h12-28H,1-11H3/b13-12+,18-14+,19-15+,26-22+,27-23+,29-16+,30-17+,31-20+,32-21+

InChIKey

AYJYTLZCTMNXDL-LWXSITGBSA-N

Compound name

1-methoxy-2,3,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,3,6-trimethylphenyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]benzene

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]+	559.39345	242.5
[M+Na]+	581.37539	246.1
[M-H]-	557.37889	247.1
[M+NH4]+	576.41999	248.3
[M+K]+	597.34933	233.9
[M+H-H2O]+	541.38343	233.5
[M+HCOO]-	603.38437	255.8
[M+CH3COO]-	617.40002	262.9
[M+Na-2H]-	579.36084	227.8
[M]+	558.38562	246.0
[M]-	558.38672	246.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

559.39345

242.5

[M+Na]+

581.37539

246.1

[M-H]-

557.37889

247.1

[M+NH4]+

576.41999

248.3

[M+K]+

597.34933

233.9

[M+H-H2O]+

541.38343

233.5

[M+HCOO]-

603.38437

255.8

[M+CH3COO]-

617.40002

262.9

[M+Na-2H]-

579.36084

227.8

[M]+

558.38562

246.0

[M]-

558.38672

246.0

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

3-methoxyleprotene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe