PubChemLite - 503068-37-9 (C27H37Cl2NO5)

Structural Information

Molecular Formula

SMILES

CC1(OCC2=C(O1)C=CC(=C2)[C@H](CNCCCCCCOCCOCC3=C(C=CC=C3Cl)Cl)O)C

InChI

InChI=1S/C27H37Cl2NO5/c1-27(2)34-18-21-16-20(10-11-26(21)35-27)25(31)17-30-12-5-3-4-6-13-32-14-15-33-19-22-23(28)8-7-9-24(22)29/h7-11,16,25,30-31H,3-6,12-15,17-19H2,1-2H3/t25-/m0/s1

InChIKey

OWOCWBVFWIFQCF-VWLOTQADSA-N

Compound name

(1R)-2-[6-[2-[(2,6-dichlorophenyl)methoxy]ethoxy]hexylamino]-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol

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]+	526.21218	227.7
[M+Na]+	548.19412	231.7
[M-H]-	524.19762	232.7
[M+NH4]+	543.23872	234.4
[M+K]+	564.16806	227.6
[M+H-H2O]+	508.20216	219.5
[M+HCOO]-	570.20310	232.5
[M+CH3COO]-	584.21875	244.2
[M+Na-2H]-	546.17957	227.8
[M]+	525.20435	238.0
[M]-	525.20545	238.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

526.21218

227.7

[M+Na]+

548.19412

231.7

[M-H]-

524.19762

232.7

[M+NH4]+

543.23872

234.4

[M+K]+

564.16806

227.6

[M+H-H2O]+

508.20216

219.5

[M+HCOO]-

570.20310

232.5

[M+CH3COO]-

584.21875

244.2

[M+Na-2H]-

546.17957

227.8

[M]+

525.20435

238.0

[M]-

525.20545

238.0

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

503068-37-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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