PubChemLite - 6'-bromomelleolide f (C23H29BrO6)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CC(=C1Br)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/C23H29BrO6/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

WVNDEZRWZBQWIL-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-bromo-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]+	481.12203	202.4
[M+Na]+	503.10397	211.1
[M-H]-	479.10747	208.1
[M+NH4]+	498.14857	215.3
[M+K]+	519.07791	202.4
[M+H-H2O]+	463.11201	200.8
[M+HCOO]-	525.11295	209.6
[M+CH3COO]-	539.12860	228.5
[M+Na-2H]-	501.08942	202.0
[M]+	480.11420	229.9
[M]-	480.11530	229.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.12203

202.4

[M+Na]+

503.10397

211.1

[M-H]-

479.10747

208.1

[M+NH4]+

498.14857

215.3

[M+K]+

519.07791

202.4

[M+H-H2O]+

463.11201

200.8

[M+HCOO]-

525.11295

209.6

[M+CH3COO]-

539.12860

228.5

[M+Na-2H]-

501.08942

202.0

[M]+

480.11420

229.9

[M]-

480.11530

229.9

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

6'-bromomelleolide f

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe