PubChemLite - Inophyllum a 4-brphco (C32H27BrO6)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@H](OC2=C([C@H]1OC(=O)C3=CC=C(C=C3)Br)C4=C(C(=CC(=O)O4)C5=CC=CC=C5)C6=C2C=CC(O6)(C)C)C

InChI

InChI=1S/C32H27BrO6/c1-17-18(2)36-28-22-14-15-32(3,4)39-29(22)25-23(19-8-6-5-7-9-19)16-24(34)37-30(25)26(28)27(17)38-31(35)20-10-12-21(33)13-11-20/h5-18,27H,1-4H3/t17-,18+,27-/m0/s1

InChIKey

PCKRXRBLEFZJTG-WNGDZKDKSA-N

Compound name

[(4R,5S,6S)-4,5,16,16-tetramethyl-10-oxo-12-phenyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),8(13),11,17-pentaen-6-yl] 4-bromobenzoate

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]+	587.10638	243.0
[M+Na]+	609.08832	252.7
[M-H]-	585.09182	258.1
[M+NH4]+	604.13292	250.4
[M+K]+	625.06226	246.8
[M+H-H2O]+	569.09636	236.7
[M+HCOO]-	631.09730	251.0
[M+CH3COO]-	645.11295	251.4
[M+Na-2H]-	607.07377	243.5
[M]+	586.09855	265.6
[M]-	586.09965	265.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

587.10638

243.0

[M+Na]+

609.08832

252.7

[M-H]-

585.09182

258.1

[M+NH4]+

604.13292

250.4

[M+K]+

625.06226

246.8

[M+H-H2O]+

569.09636

236.7

[M+HCOO]-

631.09730

251.0

[M+CH3COO]-

645.11295

251.4

[M+Na-2H]-

607.07377

243.5

[M]+

586.09855

265.6

[M]-

586.09965

265.6

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

Inophyllum a 4-brphco

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe