(-)-7,8-dihydro-12-oxocalanolide b (C22H26O5)

Structural Information

Molecular Formula

SMILES

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

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/h10-12H,6-9H2,1-5H3/t11-,12-/m0/s1

InChIKey

DOQZDHYXBAJGFY-RYUDHWBXSA-N

Compound name

(16S,17S)-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)-tetraene-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]+	371.185276	187.9
[M+Na]+	393.167218	198.3
[M-H]-	369.170724	196.4
[M+NH4]+	388.211823	202.2
[M+K]+	409.141158	197.6
[M+H-H2O]+	353.175260	179.8
[M+HCOO]-	415.176201	199.4
[M+CH3COO]-	429.191851	224.5
[M+Na-2H]-	391.152666	192.0
[M]+	370.17745142	193.7
[M]-	370.17854858	193.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

371.185276

187.9

[M+Na]+

393.167218

198.3

[M-H]-

369.170724

196.4

[M+NH4]+

388.211823

202.2

[M+K]+

409.141158

197.6

[M+H-H2O]+

353.175260

179.8

[M+HCOO]-

415.176201

199.4

[M+CH3COO]-

429.191851

224.5

[M+Na-2H]-

391.152666

192.0

[M]+

370.17745142

193.7

[M]-

370.17854858

193.7

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

(-)-7,8-dihydro-12-oxocalanolide b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe