PubChemLite - Calanolide a (C22H26O5)

Structural Information

Molecular Formula

SMILES

CCCC1=CC(=O)OC2=C1C3=C(C=CC(O3)(C)C)C4=C2[C@H]([C@@H]([C@H](O4)C)C)O

InChI

InChI=1S/C22H26O5/c1-6-7-13-10-15(23)26-21-16(13)20-14(8-9-22(4,5)27-20)19-17(21)18(24)11(2)12(3)25-19/h8-12,18,24H,6-7H2,1-5H3/t11-,12-,18+/m1/s1

InChIKey

NIDRYBLTWYFCFV-FMTVUPSXSA-N

Compound name

(16R,17S,18S)-18-hydroxy-10,10,16,17-tetramethyl-6-propyl-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	189.7
[M+Na]+	393.16722	200.4
[M-H]-	369.17072	197.3
[M+NH4]+	388.21182	203.4
[M+K]+	409.14116	199.4
[M+H-H2O]+	353.17526	181.7
[M+HCOO]-	415.17620	200.9
[M+CH3COO]-	429.19185	200.5
[M+Na-2H]-	391.15267	194.2
[M]+	370.17745	195.9
[M]-	370.17855	195.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

371.18528

189.7

[M+Na]+

393.16722

200.4

[M-H]-

369.17072

197.3

[M+NH4]+

388.21182

203.4

[M+K]+

409.14116

199.4

[M+H-H2O]+

353.17526

181.7

[M+HCOO]-

415.17620

200.9

[M+CH3COO]-

429.19185

200.5

[M+Na-2H]-

391.15267

194.2

[M]+

370.17745

195.9

[M]-

370.17855

195.9

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

Calanolide a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe