PubChemLite - Chembl466571 (C22H32O5)

Structural Information

Molecular Formula

SMILES

CC(=O)OC[C@]1(CCC[C@@]2([C@@H]1C[C@H]([C@]34[C@H]2CC[C@H]([C@H]3O)C(=C)C4=O)O)C)C

InChI

InChI=1S/C22H32O5/c1-12-14-6-7-15-21(4)9-5-8-20(3,11-27-13(2)23)16(21)10-17(24)22(15,18(12)25)19(14)26/h14-17,19,24,26H,1,5-11H2,2-4H3/t14-,15-,16+,17+,19+,20+,21-,22-/m0/s1

InChIKey

NNZOHPKQHVWRAS-NDMNZGNNSA-N

Compound name

[(1R,2R,4S,5S,9R,10S,13S,16R)-2,16-dihydroxy-5,9-dimethyl-14-methylidene-15-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl 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]+	377.23226	189.6
[M+Na]+	399.21420	195.1
[M-H]-	375.21770	190.5
[M+NH4]+	394.25880	211.3
[M+K]+	415.18814	189.8
[M+H-H2O]+	359.22224	185.4
[M+HCOO]-	421.22318	194.8
[M+CH3COO]-	435.23883	217.5
[M+Na-2H]-	397.19965	188.7
[M]+	376.22443	185.8
[M]-	376.22553	185.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

377.23226

189.6

[M+Na]+

399.21420

195.1

[M-H]-

375.21770

190.5

[M+NH4]+

394.25880

211.3

[M+K]+

415.18814

189.8

[M+H-H2O]+

359.22224

185.4

[M+HCOO]-

421.22318

194.8

[M+CH3COO]-

435.23883

217.5

[M+Na-2H]-

397.19965

188.7

[M]+

376.22443

185.8

[M]-

376.22553

185.8

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

Chembl466571

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe