Melleolide f (C23H30O6)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC(=C1C(=O)O[C@@H]2C[C@]3([C@@]2(C(=C[C@H]4[C@@H]3CC(C4)(C)C)CO)O)C)O)O

InChI

InChI=1S/C23H30O6/c1-12-5-15(25)7-17(26)19(12)20(27)29-18-10-22(4)16-9-21(2,3)8-13(16)6-14(11-24)23(18,22)28/h5-7,13,16,18,24-26,28H,8-11H2,1-4H3/t13-,16+,18-,22-,23+/m1/s1

InChIKey

PAOHIYZPMWDBLO-IDOJSZHESA-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] 2,4-dihydroxy-6-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]+	403.211496	199.9
[M+Na]+	425.193438	206.1
[M-H]-	401.196944	203.4
[M+NH4]+	420.238043	212.0
[M+K]+	441.167378	204.5
[M+H-H2O]+	385.201480	192.0
[M+HCOO]-	447.202421	208.8
[M+CH3COO]-	461.218071	220.3
[M+Na-2H]-	423.178886	198.6
[M]+	402.20367142	209.8
[M]-	402.20476858	209.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

403.211496

199.9

[M+Na]+

425.193438

206.1

[M-H]-

401.196944

203.4

[M+NH4]+

420.238043

212.0

[M+K]+

441.167378

204.5

[M+H-H2O]+

385.201480

192.0

[M+HCOO]-

447.202421

208.8

[M+CH3COO]-

461.218071

220.3

[M+Na-2H]-

423.178886

198.6

[M]+

402.20367142

209.8

[M]-

402.20476858

209.8

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

Melleolide f

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe