PubChemLite - Dichlorolissoclimide (C20H29Cl2NO4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H29Cl2NO4/c1-9-11(6-14(25)10-5-16(26)23-18(10)27)20(4)8-12(21)17(22)19(2,3)15(20)7-13(9)24/h10-15,17,24-25H,1,5-8H2,2-4H3,(H,23,26,27)/t10-,11+,12-,13+,14+,15+,17+,20-/m1/s1

InChIKey

RXKVVHDLUDIYSP-VVHTYQJQSA-N

Compound name

(3R)-3-[(1S)-2-[(1R,3S,4aR,6R,7R,8aR)-6,7-dichloro-3-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-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]+	418.15465	193.1
[M+Na]+	440.13659	200.6
[M-H]-	416.14009	194.3
[M+NH4]+	435.18119	209.1
[M+K]+	456.11053	192.8
[M+H-H2O]+	400.14463	191.0
[M+HCOO]-	462.14557	191.1
[M+CH3COO]-	476.16122	219.7
[M+Na-2H]-	438.12204	186.7
[M]+	417.14682	189.4
[M]-	417.14792	189.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

418.15465

193.1

[M+Na]+

440.13659

200.6

[M-H]-

416.14009

194.3

[M+NH4]+

435.18119

209.1

[M+K]+

456.11053

192.8

[M+H-H2O]+

400.14463

191.0

[M+HCOO]-

462.14557

191.1

[M+CH3COO]-

476.16122

219.7

[M+Na-2H]-

438.12204

186.7

[M]+

417.14682

189.4

[M]-

417.14792

189.4

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

Dichlorolissoclimide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe