PubChemLite - (5e,7e,9e,18e,20e,22e,25e)-nonacosa-5,7,9,18,20,22,25-heptaen-1,12,15,28-tetrayne-3,14,27-triol (C29H30O3)

Structural Information

Molecular Formula

SMILES

C#CC(C/C=C/C=C/C=C/CC#CC(C#CC/C=C/C=C/C=C/C/C=C/C(C#C)O)O)O

InChI

InChI=1S/C29H30O3/c1-3-27(30)23-19-15-11-7-5-6-8-13-17-21-25-29(32)26-22-18-14-10-9-12-16-20-24-28(31)4-2/h1-2,5-14,16,19-20,23,27-32H,15,17-18,24H2/b6-5+,11-7+,12-9+,13-8+,14-10+,20-16+,23-19+

InChIKey

AVODIMRVJDLFGU-HDNBEIPJSA-N

Compound name

(5E,7E,9E,18E,20E,22E,25E)-nonacosa-5,7,9,18,20,22,25-heptaen-1,12,15,28-tetrayne-3,14,27-triol

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]+	427.22676	182.2
[M+Na]+	449.20870	186.5
[M-H]-	425.21220	184.8
[M+NH4]+	444.25330	184.4
[M+K]+	465.18264	182.5
[M+H-H2O]+	409.21674	174.6
[M+HCOO]-	471.21768	180.7
[M+CH3COO]-	485.23333	248.4
[M+Na-2H]-	447.19415	176.6
[M]+	426.21893	176.6
[M]-	426.22003	176.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.22676

182.2

[M+Na]+

449.20870

186.5

[M-H]-

425.21220

184.8

[M+NH4]+

444.25330

184.4

[M+K]+

465.18264

182.5

[M+H-H2O]+

409.21674

174.6

[M+HCOO]-

471.21768

180.7

[M+CH3COO]-

485.23333

248.4

[M+Na-2H]-

447.19415

176.6

[M]+

426.21893

176.6

[M]-

426.22003

176.6

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

(5e,7e,9e,18e,20e,22e,25e)-nonacosa-5,7,9,18,20,22,25-heptaen-1,12,15,28-tetrayne-3,14,27-triol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe