Orobanchol (C19H22O6)

Structural Information

Molecular Formula

SMILES

CC1=C[C@@H](OC1=O)O/C=C/2\[C@H]3[C@@H](C4=C([C@H]3OC2=O)C(CCC4)(C)C)O

InChI

InChI=1S/C19H22O6/c1-9-7-12(24-17(9)21)23-8-11-13-15(20)10-5-4-6-19(2,3)14(10)16(13)25-18(11)22/h7-8,12-13,15-16,20H,4-6H2,1-3H3/b11-8+/t12-,13+,15-,16+/m1/s1

InChIKey

CDBBMEYPRMUMTR-RZXXLYMMSA-N

Compound name

(3E,3aS,4S,8bS)-4-hydroxy-8,8-dimethyl-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-3a,4,5,6,7,8b-hexahydroindeno[1,2-b]furan-2-one

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]+	347.148906	177.7
[M+Na]+	369.130848	186.6
[M-H]-	345.134354	186.9
[M+NH4]+	364.175453	197.6
[M+K]+	385.104788	184.3
[M+H-H2O]+	329.138890	176.4
[M+HCOO]-	391.139831	193.0
[M+CH3COO]-	405.155481	210.7
[M+Na-2H]-	367.116296	175.4
[M]+	346.14108142	180.6
[M]-	346.14217858	180.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

347.148906

177.7

[M+Na]+

369.130848

186.6

[M-H]-

345.134354

186.9

[M+NH4]+

364.175453

197.6

[M+K]+

385.104788

184.3

[M+H-H2O]+

329.138890

176.4

[M+HCOO]-

391.139831

193.0

[M+CH3COO]-

405.155481

210.7

[M+Na-2H]-

367.116296

175.4

[M]+

346.14108142

180.6

[M]-

346.14217858

180.6

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

Orobanchol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe