Refchem:113814 (C15H16O5)

Structural Information

Molecular Formula

SMILES

C[C@@H]1[C@H]2C=C([C@H]3[C@]2(C=C1C)[C@@]4(CO4)C(=O)OC3)C(=O)O

InChI

InChI=1S/C15H16O5/c1-7-4-14-10(8(7)2)3-9(12(16)17)11(14)5-19-13(18)15(14)6-20-15/h3-4,8,10-11H,5-6H2,1-2H3,(H,16,17)/t8-,10+,11-,14+,15+/m0/s1

InChIKey

NUPNVWUYFVEAIT-ULEBWITMSA-N

Compound name

(1R,4aR,6aR,7R,9aS)-7,8-dimethyl-2-oxospiro[4,4a,6a,7-tetrahydropentaleno[1,6a-c]pyran-1,2'-oxirane]-5-carboxylic acid

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]+	277.107036	156.7
[M+Na]+	299.088978	168.2
[M-H]-	275.092484	166.1
[M+NH4]+	294.133583	174.4
[M+K]+	315.062918	166.9
[M+H-H2O]+	259.097020	154.8
[M+HCOO]-	321.097961	171.5
[M+CH3COO]-	335.113611	169.8
[M+Na-2H]-	297.074426	160.6
[M]+	276.09921142	162.8
[M]-	276.10030858	162.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

277.107036

156.7

[M+Na]+

299.088978

168.2

[M-H]-

275.092484

166.1

[M+NH4]+

294.133583

174.4

[M+K]+

315.062918

166.9

[M+H-H2O]+

259.097020

154.8

[M+HCOO]-

321.097961

171.5

[M+CH3COO]-

335.113611

169.8

[M+Na-2H]-

297.074426

160.6

[M]+

276.09921142

162.8

[M]-

276.10030858

162.8

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

Refchem:113814

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe