PubChemLite - 4,4'-diaponeurosporen-4-al (C30H40O)

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)/C=O)/C)/C)C

InChI

InChI=1S/C30H40O/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/h8-9,11-16,18-24H,10,17H2,1-7H3/b9-8+,18-11+,19-12+,22-13+,26-15+,27-16+,28-20+,29-21+,30-23+

InChIKey

XDVAYNOICRRSLG-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-decaenal

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]+	417.31520	210.9
[M+Na]+	439.29714	211.3
[M-H]-	415.30064	205.4
[M+NH4]+	434.34174	217.0
[M+K]+	455.27108	201.6
[M+H-H2O]+	399.30518	204.6
[M+HCOO]-	461.30612	213.9
[M+CH3COO]-	475.32177	229.8
[M+Na-2H]-	437.28259	199.1
[M]+	416.30737	207.6
[M]-	416.30847	207.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

417.31520

210.9

[M+Na]+

439.29714

211.3

[M-H]-

415.30064

205.4

[M+NH4]+

434.34174

217.0

[M+K]+

455.27108

201.6

[M+H-H2O]+

399.30518

204.6

[M+HCOO]-

461.30612

213.9

[M+CH3COO]-

475.32177

229.8

[M+Na-2H]-

437.28259

199.1

[M]+

416.30737

207.6

[M]-

416.30847

207.6

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

4,4'-diaponeurosporen-4-al

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe