PubChemLite - Laurenenyne a (C15H18Br2O2)

Structural Information

Molecular Formula

SMILES

CCC([C@H]1C[C@H]2[C@@H](O1)[C@@H](/C(=C\C/C=C\C#C)/O2)Br)Br

InChI

InChI=1S/C15H18Br2O2/c1-3-5-6-7-8-11-14(17)15-13(18-11)9-12(19-15)10(16)4-2/h1,5-6,8,10,12-15H,4,7,9H2,2H3/b6-5-,11-8+/t10?,12-,13+,14-,15-/m1/s1

InChIKey

ZAKKSVIAKVSQCR-SXATZZDESA-N

Compound name

(2R,3aS,5E,6S,6aR)-6-bromo-2-(1-bromopropyl)-5-[(Z)-hex-3-en-5-ynylidene]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan

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]+	388.97463	166.9
[M+Na]+	410.95657	179.3
[M-H]-	386.96007	170.8
[M+NH4]+	406.00117	183.1
[M+K]+	426.93051	162.9
[M+H-H2O]+	370.96461	169.6
[M+HCOO]-	432.96555	178.2
[M+CH3COO]-	446.98120	219.9
[M+Na-2H]-	408.94202	167.5
[M]+	387.96680	193.1
[M]-	387.96790	193.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

388.97463

166.9

[M+Na]+

410.95657

179.3

[M-H]-

386.96007

170.8

[M+NH4]+

406.00117

183.1

[M+K]+

426.93051

162.9

[M+H-H2O]+

370.96461

169.6

[M+HCOO]-

432.96555

178.2

[M+CH3COO]-

446.98120

219.9

[M+Na-2H]-

408.94202

167.5

[M]+

387.96680

193.1

[M]-

387.96790

193.1

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

Laurenenyne a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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