PubChemLite - Melledonal b (C23H27ClO8)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CC(=C1Cl)O)O)C(=O)OC2CC3(C2(C(=CC4(C3C(C(C4)(C)C)O)O)C=O)O)C

InChI

InChI=1S/C23H27ClO8/c1-10-15(12(26)5-13(27)16(10)24)19(29)32-14-7-21(4)17-18(28)20(2,3)9-22(17,30)6-11(8-25)23(14,21)31/h5-6,8,14,17-18,26-28,30-31H,7,9H2,1-4H3

InChIKey

HAJBXIZSTZMKOC-UHFFFAOYSA-N

Compound name

(3-formyl-2a,4a,7-trihydroxy-6,6,7b-trimethyl-2,5,7,7a-tetrahydro-1H-cyclobuta[e]inden-2-yl) 3-chloro-4,6-dihydroxy-2-methylbenzoate

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]+	467.14671	202.4
[M+Na]+	489.12865	211.3
[M-H]-	465.13215	205.4
[M+NH4]+	484.17325	214.4
[M+K]+	505.10259	209.0
[M+H-H2O]+	449.13669	198.1
[M+HCOO]-	511.13763	206.3
[M+CH3COO]-	525.15328	228.4
[M+Na-2H]-	487.11410	202.6
[M]+	466.13888	216.6
[M]-	466.13998	216.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

467.14671

202.4

[M+Na]+

489.12865

211.3

[M-H]-

465.13215

205.4

[M+NH4]+

484.17325

214.4

[M+K]+

505.10259

209.0

[M+H-H2O]+

449.13669

198.1

[M+HCOO]-

511.13763

206.3

[M+CH3COO]-

525.15328

228.4

[M+Na-2H]-

487.11410

202.6

[M]+

466.13888

216.6

[M]-

466.13998

216.6

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

Melledonal b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe