Chembl7633 (C23H26O5)

Structural Information

Molecular Formula

SMILES

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

InChI

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

InChIKey

AANKYZBKRDCCHT-IUODEOHRSA-N

Compound name

(16R,17R)-16-ethyl-10,10,17-trimethyl-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	192.1
[M+Na]+	405.167218	203.0
[M-H]-	381.170724	200.8
[M+NH4]+	400.211823	205.9
[M+K]+	421.141158	202.0
[M+H-H2O]+	365.175260	183.6
[M+HCOO]-	427.176201	204.6
[M+CH3COO]-	441.191851	227.0
[M+Na-2H]-	403.152666	196.5
[M]+	382.17745142	199.5
[M]-	382.17854858	199.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

383.185276

192.1

[M+Na]+

405.167218

203.0

[M-H]-

381.170724

200.8

[M+NH4]+

400.211823

205.9

[M+K]+

421.141158

202.0

[M+H-H2O]+

365.175260

183.6

[M+HCOO]-

427.176201

204.6

[M+CH3COO]-

441.191851

227.0

[M+Na-2H]-

403.152666

196.5

[M]+

382.17745142

199.5

[M]-

382.17854858

199.5

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

Chembl7633

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe