PubChemLite - 6'-chloromelleolide f (C23H29ClO6)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CC(=C1Cl)O)O)C(=O)O[C@@H]2C[C@]3([C@@]2(C(=C[C@H]4[C@@H]3CC(C4)(C)C)CO)O)C

InChI

InChI=1S/C23H29ClO6/c1-11-18(15(26)6-16(27)19(11)24)20(28)30-17-9-22(4)14-8-21(2,3)7-12(14)5-13(10-25)23(17,22)29/h5-6,12,14,17,25-27,29H,7-10H2,1-4H3/t12-,14+,17-,22-,23+/m1/s1

InChIKey

NSKSXJALDJPPSI-PPUVGZBRSA-N

Compound name

[(2R,2aS,4aS,7aS,7bR)-2a-hydroxy-3-(hydroxymethyl)-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]+	437.17253	200.0
[M+Na]+	459.15447	208.1
[M-H]-	435.15797	203.8
[M+NH4]+	454.19907	212.1
[M+K]+	475.12841	205.0
[M+H-H2O]+	419.16251	193.8
[M+HCOO]-	481.16345	205.1
[M+CH3COO]-	495.17910	225.0
[M+Na-2H]-	457.13992	198.5
[M]+	436.16470	212.6
[M]-	436.16580	212.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

437.17253

200.0

[M+Na]+

459.15447

208.1

[M-H]-

435.15797

203.8

[M+NH4]+

454.19907

212.1

[M+K]+

475.12841

205.0

[M+H-H2O]+

419.16251

193.8

[M+HCOO]-

481.16345

205.1

[M+CH3COO]-

495.17910

225.0

[M+Na-2H]-

457.13992

198.5

[M]+

436.16470

212.6

[M]-

436.16580

212.6

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

6'-chloromelleolide f

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe