PubChemLite - 64474-15-3 (C14H22Cl2N4O2)

Structural Information

Molecular Formula

SMILES

C1C[C@@H](NC[C@H]1Cl)[C@H]2C(=O)N[C@H](C(=O)N2)[C@H]3CC[C@@H](CN3)Cl

InChI

InChI=1S/C14H22Cl2N4O2/c15-7-1-3-9(17-5-7)11-13(21)20-12(14(22)19-11)10-4-2-8(16)6-18-10/h7-12,17-18H,1-6H2,(H,19,22)(H,20,21)/t7-,8-,9+,10+,11-,12-/m0/s1

InChIKey

GVATXFBCMPDLPO-URIQBSJHSA-N

Compound name

(3S,6S)-3,6-bis[(2R,5S)-5-chloropiperidin-2-yl]piperazine-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]+	349.11925	184.5
[M+Na]+	371.10119	187.4
[M-H]-	347.10469	180.7
[M+NH4]+	366.14579	190.1
[M+K]+	387.07513	178.6
[M+H-H2O]+	331.10923	175.1
[M+HCOO]-	393.11017	177.0
[M+CH3COO]-	407.12582	188.0
[M+Na-2H]-	369.08664	179.1
[M]+	348.11142	169.7
[M]-	348.11252	169.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

349.11925

184.5

[M+Na]+

371.10119

187.4

[M-H]-

347.10469

180.7

[M+NH4]+

366.14579

190.1

[M+K]+

387.07513

178.6

[M+H-H2O]+

331.10923

175.1

[M+HCOO]-

393.11017

177.0

[M+CH3COO]-

407.12582

188.0

[M+Na-2H]-

369.08664

179.1

[M]+

348.11142

169.7

[M]-

348.11252

169.7

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

64474-15-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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