PubChemLite - Cedrelone (C26H30O5)

Structural Information

Molecular Formula

SMILES

C[C@@]12CC[C@@H]3[C@]4(C=CC(=O)C(C4=C(C(=O)[C@]3([C@@]15[C@H](O5)C[C@H]2C6=COC=C6)C)O)(C)C)C

InChI

InChI=1S/C26H30O5/c1-22(2)17(27)7-9-23(3)16-6-10-24(4)15(14-8-11-30-13-14)12-18-26(24,31-18)25(16,5)21(29)19(28)20(22)23/h7-9,11,13,15-16,18,28H,6,10,12H2,1-5H3/t15-,16+,18+,23+,24-,25-,26+/m0/s1

InChIKey

OQMUOVSEPOBWMK-BWLMZZBKSA-N

Compound name

(1R,2R,4R,6S,7S,10R,11R)-6-(furan-3-yl)-17-hydroxy-1,7,11,15,15-pentamethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadeca-12,16-diene-14,18-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]+	423.21660	190.6
[M+Na]+	445.19854	202.9
[M-H]-	421.20204	201.6
[M+NH4]+	440.24314	209.4
[M+K]+	461.17248	201.3
[M+H-H2O]+	405.20658	187.2
[M+HCOO]-	467.20752	197.5
[M+CH3COO]-	481.22317	201.2
[M+Na-2H]-	443.18399	193.7
[M]+	422.20877	197.9
[M]-	422.20987	197.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

423.21660

190.6

[M+Na]+

445.19854

202.9

[M-H]-

421.20204

201.6

[M+NH4]+

440.24314

209.4

[M+K]+

461.17248

201.3

[M+H-H2O]+

405.20658

187.2

[M+HCOO]-

467.20752

197.5

[M+CH3COO]-

481.22317

201.2

[M+Na-2H]-

443.18399

193.7

[M]+

422.20877

197.9

[M]-

422.20987

197.9

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

Cedrelone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe