PubChemLite - Chembl458266 (C20H27Cl2NO4)

Structural Information

Molecular Formula

SMILES

C[C@]12C[C@H]([C@@H](C([C@@H]1C(=O)CC(=C)[C@@H]2C[C@@H]([C@H]3CC(=O)NC3=O)O)(C)C)Cl)Cl

InChI

InChI=1S/C20H27Cl2NO4/c1-9-5-14(25)16-19(2,3)17(22)12(21)8-20(16,4)11(9)7-13(24)10-6-15(26)23-18(10)27/h10-13,16-17,24H,1,5-8H2,2-4H3,(H,23,26,27)/t10-,11+,12-,13+,16+,17+,20-/m1/s1

InChIKey

LPCYCSPVBDLYAI-YUYNUPNTSA-N

Compound name

(3R)-3-[(1S)-2-[(1S,4aR,6R,7R,8aR)-6,7-dichloro-5,5,8a-trimethyl-2-methylidene-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]-1-hydroxyethyl]pyrrolidine-2,5-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]+	416.13898	191.4
[M+Na]+	438.12092	199.6
[M-H]-	414.12442	193.9
[M+NH4]+	433.16552	208.0
[M+K]+	454.09486	191.8
[M+H-H2O]+	398.12896	188.9
[M+HCOO]-	460.12990	191.0
[M+CH3COO]-	474.14555	221.1
[M+Na-2H]-	436.10637	185.4
[M]+	415.13115	188.7
[M]-	415.13225	188.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

416.13898

191.4

[M+Na]+

438.12092

199.6

[M-H]-

414.12442

193.9

[M+NH4]+

433.16552

208.0

[M+K]+

454.09486

191.8

[M+H-H2O]+

398.12896

188.9

[M+HCOO]-

460.12990

191.0

[M+CH3COO]-

474.14555

221.1

[M+Na-2H]-

436.10637

185.4

[M]+

415.13115

188.7

[M]-

415.13225

188.7

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

Chembl458266

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe