PubChemLite - Hydroxy-diaponeurosporenal (C30H40O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C30H40O2/c1-25(15-9-17-27(3)19-11-21-29(5)23-31)13-7-8-14-26(2)16-10-18-28(4)20-12-22-30(6)24-32/h7-11,13-19,21-23,32H,12,20,24H2,1-6H3/b8-7+,15-9+,16-10+,19-11+,25-13+,26-14+,27-17+,28-18+,29-21+,30-22+

InChIKey

JNAQTYYJMBJZIS-RQVZEEHKSA-N

Compound name

(2E,4E,6E,8E,10E,12E,14E,16E,18E,22E)-24-hydroxy-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]+	433.31011	207.9
[M+Na]+	455.29205	222.0
[M-H]-	431.29555	206.0
[M+NH4]+	450.33665	215.9
[M+K]+	471.26599	205.3
[M+H-H2O]+	415.30009	209.1
[M+HCOO]-	477.30103	212.7
[M+CH3COO]-	491.31668	229.3
[M+Na-2H]-	453.27750	203.0
[M]+	432.30228	206.5
[M]-	432.30338	206.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.31011

207.9

[M+Na]+

455.29205

222.0

[M-H]-

431.29555

206.0

[M+NH4]+

450.33665

215.9

[M+K]+

471.26599

205.3

[M+H-H2O]+

415.30009

209.1

[M+HCOO]-

477.30103

212.7

[M+CH3COO]-

491.31668

229.3

[M+Na-2H]-

453.27750

203.0

[M]+

432.30228

206.5

[M]-

432.30338

206.5

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

Hydroxy-diaponeurosporenal

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe