PubChemLite - Chembl4292718 (C24H32O5)

Structural Information

Molecular Formula

SMILES

C/C=C/C(=O)O[C@@H]1C(=C[C@H]2[C@H]3[C@H](C3(C)C)C[C@H]([C@@]4(C2=O)[C@]1([C@H](C(=C4)C)O)O)C)C

InChI

InChI=1S/C24H32O5/c1-7-8-17(25)29-21-12(2)9-15-18-16(22(18,5)6)10-14(4)23(20(15)27)11-13(3)19(26)24(21,23)28/h7-9,11,14-16,18-19,21,26,28H,10H2,1-6H3/b8-7+/t14-,15+,16-,18+,19+,21-,23+,24-/m1/s1

InChIKey

JOQRWEYZMSWPAC-VZVRCSMUSA-N

Compound name

[(1S,4S,5R,6R,9S,10R,12R,14R)-4,5-dihydroxy-3,7,11,11,14-pentamethyl-15-oxo-6-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] (E)-but-2-enoate

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]+	401.23226	186.3
[M+Na]+	423.21420	195.7
[M-H]-	399.21770	192.6
[M+NH4]+	418.25880	200.1
[M+K]+	439.18814	191.9
[M+H-H2O]+	383.22224	186.1
[M+HCOO]-	445.22318	194.6
[M+CH3COO]-	459.23883	228.8
[M+Na-2H]-	421.19965	186.0
[M]+	400.22443	188.4
[M]-	400.22553	188.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

401.23226

186.3

[M+Na]+

423.21420

195.7

[M-H]-

399.21770

192.6

[M+NH4]+

418.25880

200.1

[M+K]+

439.18814

191.9

[M+H-H2O]+

383.22224

186.1

[M+HCOO]-

445.22318

194.6

[M+CH3COO]-

459.23883

228.8

[M+Na-2H]-

421.19965

186.0

[M]+

400.22443

188.4

[M]-

400.22553

188.4

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

Chembl4292718

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe