PubChemLite - Marneral (C30H50O)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CCC(=C(C)C)[C@H]([C@]1(C)CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)CCC=O

InChI

InChI=1S/C30H50O/c1-23(2)13-9-14-25(5)15-10-16-26(6)17-11-21-30(8)27(7)19-20-28(24(3)4)29(30)18-12-22-31/h13,15,17,22,27,29H,9-12,14,16,18-21H2,1-8H3/b25-15+,26-17+/t27-,29-,30-/m1/s1

InChIKey

VNBRFEUEYRHQBM-OPEBEUCHSA-N

Compound name

3-[(1S,2R,3R)-2,3-dimethyl-6-propan-2-ylidene-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]cyclohexyl]propanal

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]+	427.39345	212.8
[M+Na]+	449.37539	213.0
[M-H]-	425.37889	213.2
[M+NH4]+	444.41999	225.3
[M+K]+	465.34933	206.5
[M+H-H2O]+	409.38343	206.9
[M+HCOO]-	471.38437	223.3
[M+CH3COO]-	485.40002	236.8
[M+Na-2H]-	447.36084	202.1
[M]+	426.38562	212.7
[M]-	426.38672	212.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.39345

212.8

[M+Na]+

449.37539

213.0

[M-H]-

425.37889

213.2

[M+NH4]+

444.41999

225.3

[M+K]+

465.34933

206.5

[M+H-H2O]+

409.38343

206.9

[M+HCOO]-

471.38437

223.3

[M+CH3COO]-

485.40002

236.8

[M+Na-2H]-

447.36084

202.1

[M]+

426.38562

212.7

[M]-

426.38672

212.7

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

Marneral

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe