PubChemLite - Chembl466167 (C37H56O3)

Structural Information

Molecular Formula

SMILES

C#C/C=C\[C@@H](CCCCCCCCCCC/C=C\CCCCCCCCCCC[C@@H](C#CC#CC#CCO)O)O

InChI

InChI=1S/C37H56O3/c1-2-3-31-36(39)32-27-23-20-18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-21-24-28-33-37(40)34-29-25-22-26-30-35-38/h1,3-5,31,36-40H,6-21,23-24,27-28,32-33,35H2/b5-4-,31-3-/t36-,37-/m0/s1

InChIKey

GYPGBMYPYGLPRH-TVTFRJMBSA-N

Compound name

(8S,20Z,33R,34Z)-heptatriaconta-20,34-dien-2,4,6,36-tetrayne-1,8,33-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]+	549.43028	179.0
[M+Na]+	571.41222	182.6
[M-H]-	547.41572	181.4
[M+NH4]+	566.45682	180.6
[M+K]+	587.38616	178.9
[M+H-H2O]+	531.42026	171.5
[M+HCOO]-	593.42120	177.5
[M+CH3COO]-	607.43685	253.2
[M+Na-2H]-	569.39767	174.0
[M]+	548.42245	175.0
[M]-	548.42355	175.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

549.43028

179.0

[M+Na]+

571.41222

182.6

[M-H]-

547.41572

181.4

[M+NH4]+

566.45682

180.6

[M+K]+

587.38616

178.9

[M+H-H2O]+

531.42026

171.5

[M+HCOO]-

593.42120

177.5

[M+CH3COO]-

607.43685

253.2

[M+Na-2H]-

569.39767

174.0

[M]+

548.42245

175.0

[M]-

548.42355

175.0

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

Chembl466167

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe