PubChemLite - Isoforskolin (C22H34O7)

Structural Information

Molecular Formula

SMILES

CC(=O)O[C@H]1[C@@H]2[C@]([C@H](CCC2(C)C)O)([C@]3(C(=O)C[C@](O[C@@]3([C@H]1O)C)(C)C=C)O)C

InChI

InChI=1S/C22H34O7/c1-8-19(5)11-14(25)22(27)20(6)13(24)9-10-18(3,4)16(20)15(28-12(2)23)17(26)21(22,7)29-19/h8,13,15-17,24,26-27H,1,9-11H2,2-7H3/t13-,15-,16-,17-,19-,20-,21+,22-/m0/s1

InChIKey

CLOQVZCSBYBUPB-KGGHGJDLSA-N

Compound name

[(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-5,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-6-yl] acetate

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]+	411.23772	186.0
[M+Na]+	433.21966	194.0
[M-H]-	409.22316	187.2
[M+NH4]+	428.26426	205.8
[M+K]+	449.19360	193.0
[M+H-H2O]+	393.22770	184.0
[M+HCOO]-	455.22864	190.3
[M+CH3COO]-	469.24429	222.5
[M+Na-2H]-	431.20511	190.0
[M]+	410.22989	186.9
[M]-	410.23099	186.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

411.23772

186.0

[M+Na]+

433.21966

194.0

[M-H]-

409.22316

187.2

[M+NH4]+

428.26426

205.8

[M+K]+

449.19360

193.0

[M+H-H2O]+

393.22770

184.0

[M+HCOO]-

455.22864

190.3

[M+CH3COO]-

469.24429

222.5

[M+Na-2H]-

431.20511

190.0

[M]+

410.22989

186.9

[M]-

410.23099

186.9

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

Isoforskolin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe