PubChemLite - 3b,8b-dihydroxy-6b-(3-chloro-2-hydroxy-2-methylbutanoyloxy)-7(11)-eremophilen-12,8-olide (C20H29ClO7)

Structural Information

Molecular Formula

SMILES

CC1C(CCC2C1(C(C3=C(C(=O)OC3(C2)O)C)OC(=O)C(C)(C(C)Cl)O)C)O

InChI

InChI=1S/C20H29ClO7/c1-9-14-15(27-17(24)19(5,25)11(3)21)18(4)10(2)13(22)7-6-12(18)8-20(14,26)28-16(9)23/h10-13,15,22,25-26H,6-8H2,1-5H3

InChIKey

IYBZGGXFPLMHRX-UHFFFAOYSA-N

Compound name

(6,9a-dihydroxy-3,4a,5-trimethyl-2-oxo-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-4-yl) 3-chloro-2-hydroxy-2-methylbutanoate

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]+	417.16748	190.9
[M+Na]+	439.14942	197.7
[M-H]-	415.15292	192.4
[M+NH4]+	434.19402	207.3
[M+K]+	455.12336	195.3
[M+H-H2O]+	399.15746	190.3
[M+HCOO]-	461.15840	192.8
[M+CH3COO]-	475.17405	220.0
[M+Na-2H]-	437.13487	191.4
[M]+	416.15965	193.8
[M]-	416.16075	193.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

417.16748

190.9

[M+Na]+

439.14942

197.7

[M-H]-

415.15292

192.4

[M+NH4]+

434.19402

207.3

[M+K]+

455.12336

195.3

[M+H-H2O]+

399.15746

190.3

[M+HCOO]-

461.15840

192.8

[M+CH3COO]-

475.17405

220.0

[M+Na-2H]-

437.13487

191.4

[M]+

416.15965

193.8

[M]-

416.16075

193.8

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

3b,8b-dihydroxy-6b-(3-chloro-2-hydroxy-2-methylbutanoyloxy)-7(11)-eremophilen-12,8-olide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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