PubChemLite - 103255-74-9 (C25H23ClN4O2S2)

Structural Information

Molecular Formula

SMILES

C1CN(CCC12SCCS2)C(=O)CC3C4=CC=CC=C4C(=O)N3C5=NC6=C(C=C5)C=CC(=N6)Cl

InChI

InChI=1S/C25H23ClN4O2S2/c26-20-7-5-16-6-8-21(28-23(16)27-20)30-19(17-3-1-2-4-18(17)24(30)32)15-22(31)29-11-9-25(10-12-29)33-13-14-34-25/h1-8,19H,9-15H2

InChIKey

ILROAJALIUHYSA-UHFFFAOYSA-N

Compound name

2-(7-chloro-1,8-naphthyridin-2-yl)-3-[2-(1,4-dithia-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-3H-isoindol-1-one

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]+	511.10238	214.9
[M+Na]+	533.08432	223.8
[M-H]-	509.08782	222.4
[M+NH4]+	528.12892	225.6
[M+K]+	549.05826	216.4
[M+H-H2O]+	493.09236	207.1
[M+HCOO]-	555.09330	212.4
[M+CH3COO]-	569.10895	221.3
[M+Na-2H]-	531.06977	210.4
[M]+	510.09455	216.2
[M]-	510.09565	216.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

511.10238

214.9

[M+Na]+

533.08432

223.8

[M-H]-

509.08782

222.4

[M+NH4]+

528.12892

225.6

[M+K]+

549.05826

216.4

[M+H-H2O]+

493.09236

207.1

[M+HCOO]-

555.09330

212.4

[M+CH3COO]-

569.10895

221.3

[M+Na-2H]-

531.06977

210.4

[M]+

510.09455

216.2

[M]-

510.09565

216.2

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

103255-74-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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