PubChemLite - 6'-chloro-10a-hydroxymelleolide (C23H27ClO7)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CC(=C1Cl)O)O)C(=O)OC2CC3(C2(C(=CC4C3C(C(C4)(C)C)O)C=O)O)C

InChI

InChI=1S/C23H27ClO7/c1-10-16(13(26)6-14(27)18(10)24)20(29)31-15-8-22(4)17-11(7-21(2,3)19(17)28)5-12(9-25)23(15,22)30/h5-6,9,11,15,17,19,26-28,30H,7-8H2,1-4H3

InChIKey

QXPGYRDUXBYJHG-UHFFFAOYSA-N

Compound name

(3-formyl-2a,7-dihydroxy-6,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[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]+	451.15181	200.1
[M+Na]+	473.13375	208.8
[M-H]-	449.13725	204.2
[M+NH4]+	468.17835	211.7
[M+K]+	489.10769	206.2
[M+H-H2O]+	433.14179	194.3
[M+HCOO]-	495.14273	205.4
[M+CH3COO]-	509.15838	228.1
[M+Na-2H]-	471.11920	198.7
[M]+	450.14398	213.9
[M]-	450.14508	213.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

451.15181

200.1

[M+Na]+

473.13375

208.8

[M-H]-

449.13725

204.2

[M+NH4]+

468.17835

211.7

[M+K]+

489.10769

206.2

[M+H-H2O]+

433.14179

194.3

[M+HCOO]-

495.14273

205.4

[M+CH3COO]-

509.15838

228.1

[M+Na-2H]-

471.11920

198.7

[M]+

450.14398

213.9

[M]-

450.14508

213.9

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

6'-chloro-10a-hydroxymelleolide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe