PubChemLite - 50sf8h9dcz (C32H37ClN2O3)

Structural Information

Molecular Formula

SMILES

CC1(CN(CC[C@@]1(C2=CC=C(C=C2)Cl)O)CC/C=C/3\C4=C(COC5=C3C=C(C=C5)C(C)(C)O)N=CC=C4)C

InChI

InChI=1S/C32H37ClN2O3/c1-30(2)21-35(18-15-32(30,37)22-9-12-24(33)13-10-22)17-6-8-25-26-7-5-16-34-28(26)20-38-29-14-11-23(19-27(25)29)31(3,4)36/h5,7-14,16,19,36-37H,6,15,17-18,20-21H2,1-4H3/b25-8+/t32-/m0/s1

InChIKey

ZGFJFBOLVLFLLN-MOLVWPNASA-N

Compound name

(4S)-4-(4-chlorophenyl)-1-[(3E)-3-[9-(2-hydroxypropan-2-yl)-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]-3,3-dimethylpiperidin-4-ol

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]+	533.25655	235.9
[M+Na]+	555.23849	242.6
[M-H]-	531.24199	242.3
[M+NH4]+	550.28309	242.5
[M+K]+	571.21243	239.0
[M+H-H2O]+	515.24653	223.9
[M+HCOO]-	577.24747	237.4
[M+CH3COO]-	591.26312	240.5
[M+Na-2H]-	553.22394	236.4
[M]+	532.24872	233.3
[M]-	532.24982	233.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

533.25655

235.9

[M+Na]+

555.23849

242.6

[M-H]-

531.24199

242.3

[M+NH4]+

550.28309

242.5

[M+K]+

571.21243

239.0

[M+H-H2O]+

515.24653

223.9

[M+HCOO]-

577.24747

237.4

[M+CH3COO]-

591.26312

240.5

[M+Na-2H]-

553.22394

236.4

[M]+

532.24872

233.3

[M]-

532.24982

233.3

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

50sf8h9dcz

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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