PubChemLite - 68026-87-9 (C15H17ClO5)

Structural Information

Molecular Formula

SMILES

C[C@@H]1[C@H]2C=C([C@H]3C2(C=C1C)[C@](C(=O)OC3)(CCl)O)C(=O)O

InChI

InChI=1S/C15H17ClO5/c1-7-4-14-10(8(7)2)3-9(12(17)18)11(14)5-21-13(19)15(14,20)6-16/h3-4,8,10-11,20H,5-6H2,1-2H3,(H,17,18)/t8-,10+,11-,14?,15+/m0/s1

InChIKey

JIBVJJZCSYJNBC-MERSJFMSSA-N

Compound name

(1S,4aR,6aR,7R)-1-(chloromethyl)-1-hydroxy-7,8-dimethyl-2-oxo-4,4a,6a,7-tetrahydropentaleno[1,6a-c]pyran-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]+	313.08373	166.1
[M+Na]+	335.06567	176.4
[M-H]-	311.06917	171.0
[M+NH4]+	330.11027	188.8
[M+K]+	351.03961	172.2
[M+H-H2O]+	295.07371	164.9
[M+HCOO]-	357.07465	177.5
[M+CH3COO]-	371.09030	199.6
[M+Na-2H]-	333.05112	167.4
[M]+	312.07590	169.9
[M]-	312.07700	169.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

313.08373

166.1

[M+Na]+

335.06567

176.4

[M-H]-

311.06917

171.0

[M+NH4]+

330.11027

188.8

[M+K]+

351.03961

172.2

[M+H-H2O]+

295.07371

164.9

[M+HCOO]-

357.07465

177.5

[M+CH3COO]-

371.09030

199.6

[M+Na-2H]-

333.05112

167.4

[M]+

312.07590

169.9

[M]-

312.07700

169.9

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

68026-87-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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