Chembl7305 (C23H26O5)

Structural Information

Molecular Formula

SMILES

CCCC1=CC(=O)OC2=C1C3=C(C=CC(O3)(C)C)C4=C2C(=O)[C@H](C(O4)(C)C)C

InChI

InChI=1S/C23H26O5/c1-7-8-13-11-15(24)26-21-16(13)19-14(9-10-22(3,4)27-19)20-17(21)18(25)12(2)23(5,6)28-20/h9-12H,7-8H2,1-6H3/t12-/m1/s1

InChIKey

WDHBIWQPZZNNPY-GFCCVEGCSA-N

Compound name

(17S)-10,10,16,16,17-pentamethyl-6-propyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),11-pentaene-4,18-dione

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]+	383.185276	189.1
[M+Na]+	405.167218	201.2
[M-H]-	381.170724	198.1
[M+NH4]+	400.211823	205.0
[M+K]+	421.141158	200.5
[M+H-H2O]+	365.175260	180.8
[M+HCOO]-	427.176201	201.6
[M+CH3COO]-	441.191851	226.6
[M+Na-2H]-	403.152666	195.0
[M]+	382.17745142	197.1
[M]-	382.17854858	197.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

383.185276

189.1

[M+Na]+

405.167218

201.2

[M-H]-

381.170724

198.1

[M+NH4]+

400.211823

205.0

[M+K]+

421.141158

200.5

[M+H-H2O]+

365.175260

180.8

[M+HCOO]-

427.176201

201.6

[M+CH3COO]-

441.191851

226.6

[M+Na-2H]-

403.152666

195.0

[M]+

382.17745142

197.1

[M]-

382.17854858

197.1

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

Chembl7305

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe