PubChemLite - (10r,11r,12s)-12-benzoyl-6,6,10,11-tetramethyl-4-propyl-12-hydro-6h,10h-dipyrano[2,3-f (C22H26O5)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@H](OC2=C([C@H]1O)C3=C(C(=CC(=O)O3)C(C)C)C4=C2C=CC(O4)(C)C)C

InChI

InChI=1S/C22H26O5/c1-10(2)14-9-15(23)26-21-16(14)20-13(7-8-22(5,6)27-20)19-17(21)18(24)11(3)12(4)25-19/h7-12,18,24H,1-6H3/t11-,12+,18-/m0/s1

InChIKey

WIKXOPRRKZJFJP-IUUKEHGRSA-N

Compound name

(16R,17R,18S)-18-hydroxy-10,10,16,17-tetramethyl-6-propan-2-yl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),11-pentaen-4-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]+	371.18528	189.4
[M+Na]+	393.16722	199.8
[M-H]-	369.17072	197.0
[M+NH4]+	388.21182	203.0
[M+K]+	409.14116	199.4
[M+H-H2O]+	353.17526	181.7
[M+HCOO]-	415.17620	199.6
[M+CH3COO]-	429.19185	200.1
[M+Na-2H]-	391.15267	192.8
[M]+	370.17745	195.0
[M]-	370.17855	195.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

371.18528

189.4

[M+Na]+

393.16722

199.8

[M-H]-

369.17072

197.0

[M+NH4]+

388.21182

203.0

[M+K]+

409.14116

199.4

[M+H-H2O]+

353.17526

181.7

[M+HCOO]-

415.17620

199.6

[M+CH3COO]-

429.19185

200.1

[M+Na-2H]-

391.15267

192.8

[M]+

370.17745

195.0

[M]-

370.17855

195.0

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

(10r,11r,12s)-12-benzoyl-6,6,10,11-tetramethyl-4-propyl-12-hydro-6h,10h-dipyrano[2,3-f

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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