PubChemLite - Chembl132986 (C27H26O6)

Structural Information

Molecular Formula

SMILES

C[C@@H]1[C@H](OC2=C([C@@H]1OC(=O)C)C3=C(C(=CC(=O)O3)C4=CC=CC=C4)C5=C2C=CC(O5)(C)C)C

InChI

InChI=1S/C27H26O6/c1-14-15(2)30-24-18-11-12-27(4,5)33-25(18)21-19(17-9-7-6-8-10-17)13-20(29)32-26(21)22(24)23(14)31-16(3)28/h6-15,23H,1-5H3/t14-,15-,23-/m1/s1

InChIKey

DDHWWLULUFLVOI-GGOJBBCOSA-N

Compound name

[(4R,5R,6R)-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] acetate

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]+	447.18022	209.7
[M+Na]+	469.16216	219.4
[M-H]-	445.16566	221.2
[M+NH4]+	464.20676	219.8
[M+K]+	485.13610	219.2
[M+H-H2O]+	429.17020	198.8
[M+HCOO]-	491.17114	221.0
[M+CH3COO]-	505.18679	219.3
[M+Na-2H]-	467.14761	212.5
[M]+	446.17239	216.2
[M]-	446.17349	216.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.18022

209.7

[M+Na]+

469.16216

219.4

[M-H]-

445.16566

221.2

[M+NH4]+

464.20676

219.8

[M+K]+

485.13610

219.2

[M+H-H2O]+

429.17020

198.8

[M+HCOO]-

491.17114

221.0

[M+CH3COO]-

505.18679

219.3

[M+Na-2H]-

467.14761

212.5

[M]+

446.17239

216.2

[M]-

446.17349

216.2

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

Chembl132986

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe