PubChemLite - 4,4'-diaponeurosporenol (C30H42O)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C30H42O/c1-25(2)14-10-17-28(5)20-11-18-26(3)15-8-9-16-27(4)19-12-21-29(6)22-13-23-30(7)24-31/h8-9,11-16,18-23,31H,10,17,24H2,1-7H3/b9-8+,18-11+,19-12+,22-13+,26-15+,27-16+,28-20+,29-21+,30-23+

InChIKey

CCBSGQLGLZMKTB-ZVLLIQJTSA-N

Compound name

(2E,4E,6E,8E,10E,12E,14E,16E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,22-decaen-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]+	419.33086	214.2
[M+Na]+	441.31280	213.8
[M-H]-	417.31630	204.5
[M+NH4]+	436.35740	214.6
[M+K]+	457.28674	203.8
[M+H-H2O]+	401.32084	207.9
[M+HCOO]-	463.32178	211.7
[M+CH3COO]-	477.33743	228.1
[M+Na-2H]-	439.29825	201.6
[M]+	418.32303	206.5
[M]-	418.32413	206.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

419.33086

214.2

[M+Na]+

441.31280

213.8

[M-H]-

417.31630

204.5

[M+NH4]+

436.35740

214.6

[M+K]+

457.28674

203.8

[M+H-H2O]+

401.32084

207.9

[M+HCOO]-

463.32178

211.7

[M+CH3COO]-

477.33743

228.1

[M+Na-2H]-

439.29825

201.6

[M]+

418.32303

206.5

[M]-

418.32413

206.5

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

4,4'-diaponeurosporenol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe