PubChemLite - 2514696-13-8 (C24H31Cl2NO5)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C(=C1)Cl)COCCOCCCCCCNC[C@@H](C2=CC(=C(C=C2)O)C=O)O)Cl

InChI

InChI=1S/C24H31Cl2NO5/c25-21-6-5-7-22(26)20(21)17-32-13-12-31-11-4-2-1-3-10-27-15-24(30)18-8-9-23(29)19(14-18)16-28/h5-9,14,16,24,27,29-30H,1-4,10-13,15,17H2/t24-/m0/s1

InChIKey

XINWCMBLLIPTGS-DEOSSOPVSA-N

Compound name

5-[(1R)-2-[6-[2-[(2,6-dichlorophenyl)methoxy]ethoxy]hexylamino]-1-hydroxyethyl]-2-hydroxybenzaldehyde

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]+	484.16521	211.9
[M+Na]+	506.14715	216.6
[M-H]-	482.15065	214.3
[M+NH4]+	501.19175	219.5
[M+K]+	522.12109	209.3
[M+H-H2O]+	466.15519	204.4
[M+HCOO]-	528.15613	221.7
[M+CH3COO]-	542.17178	234.2
[M+Na-2H]-	504.13260	209.6
[M]+	483.15738	221.2
[M]-	483.15848	221.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

484.16521

211.9

[M+Na]+

506.14715

216.6

[M-H]-

482.15065

214.3

[M+NH4]+

501.19175

219.5

[M+K]+

522.12109

209.3

[M+H-H2O]+

466.15519

204.4

[M+HCOO]-

528.15613

221.7

[M+CH3COO]-

542.17178

234.2

[M+Na-2H]-

504.13260

209.6

[M]+

483.15738

221.2

[M]-

483.15848

221.2

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

2514696-13-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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