PubChemLite - Dasolampanel etibutil (C23H32ClN5O3)

Structural Information

Molecular Formula

SMILES

CCC(CC)COC(=O)[C@@H]1C[C@H]2C[C@H](CC[C@H]2CN1)OC3=C(C(=CC=C3)Cl)C4=NNN=N4

InChI

InChI=1S/C23H32ClN5O3/c1-3-14(4-2)13-31-23(30)19-11-16-10-17(9-8-15(16)12-25-19)32-20-7-5-6-18(24)21(20)22-26-28-29-27-22/h5-7,14-17,19,25H,3-4,8-13H2,1-2H3,(H,26,27,28,29)/t15-,16+,17-,19-/m0/s1

InChIKey

HPBRMCFZIGUGTK-ZMMAXQRCSA-N

Compound name

2-ethylbutyl (3S,4aS,6S,8aR)-6-[3-chloro-2-(2H-tetrazol-5-yl)phenoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate

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]+	462.22664	211.0
[M+Na]+	484.20858	213.4
[M-H]-	460.21208	210.5
[M+NH4]+	479.25318	213.9
[M+K]+	500.18252	206.2
[M+H-H2O]+	444.21662	198.6
[M+HCOO]-	506.21756	211.2
[M+CH3COO]-	520.23321	214.4
[M+Na-2H]-	482.19403	205.7
[M]+	461.21881	207.7
[M]-	461.21991	207.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

462.22664

211.0

[M+Na]+

484.20858

213.4

[M-H]-

460.21208

210.5

[M+NH4]+

479.25318

213.9

[M+K]+

500.18252

206.2

[M+H-H2O]+

444.21662

198.6

[M+HCOO]-

506.21756

211.2

[M+CH3COO]-

520.23321

214.4

[M+Na-2H]-

482.19403

205.7

[M]+

461.21881

207.7

[M]-

461.21991

207.7

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

Dasolampanel etibutil

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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