PubChemLite - Petrosynol (C30H40O4)

Structural Information

Molecular Formula

SMILES

C#C[C@@H](O)/C=C/CCCCCCC#C[C@H](O)/C=C\[C@H](O)C#CCCCCCC/C=C/[C@H](O)C#C

InChI

InChI=1S/C30H40O4/c1-3-27(31)21-17-13-9-5-7-11-15-19-23-29(33)25-26-30(34)24-20-16-12-8-6-10-14-18-22-28(32)4-2/h1-2,17-18,21-22,25-34H,5-16H2/b21-17+,22-18+,26-25-/t27-,28-,29-,30+/m1/s1

InChIKey

XSMIHZSZZNCCEL-QDAXDSGISA-N

Compound name

(3S,4E,14R,15Z,17S,26E,28S)-triaconta-4,15,26-trien-1,12,18,29-tetrayne-3,14,17,28-tetrol

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]+	465.29994	179.6
[M+Na]+	487.28188	183.4
[M-H]-	463.28538	181.9
[M+NH4]+	482.32648	181.5
[M+K]+	503.25582	180.2
[M+H-H2O]+	447.28992	172.2
[M+HCOO]-	509.29086	177.8
[M+CH3COO]-	523.30651	249.9
[M+Na-2H]-	485.26733	174.1
[M]+	464.29211	174.5
[M]-	464.29321	174.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

465.29994

179.6

[M+Na]+

487.28188

183.4

[M-H]-

463.28538

181.9

[M+NH4]+

482.32648

181.5

[M+K]+

503.25582

180.2

[M+H-H2O]+

447.28992

172.2

[M+HCOO]-

509.29086

177.8

[M+CH3COO]-

523.30651

249.9

[M+Na-2H]-

485.26733

174.1

[M]+

464.29211

174.5

[M]-

464.29321

174.5

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

Petrosynol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe