I-cbp112 (C27H36N2O5)

Structural Information

Molecular Formula

SMILES

CCC(=O)N1CCOC2=C(C1)C=C(C=C2OC[C@H]3CCCN(C3)C)C4=CC(=C(C=C4)OC)OC

InChI

InChI=1S/C27H36N2O5/c1-5-26(30)29-11-12-33-27-22(17-29)13-21(20-8-9-23(31-3)24(14-20)32-4)15-25(27)34-18-19-7-6-10-28(2)16-19/h8-9,13-15,19H,5-7,10-12,16-18H2,1-4H3/t19-/m0/s1

InChIKey

YKNAKDFZAWQEEO-IBGZPJMESA-N

Compound name

1-[7-(3,4-dimethoxyphenyl)-9-[[(3S)-1-methylpiperidin-3-yl]methoxy]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-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]+	469.26970	216.3
[M+Na]+	491.25164	218.7
[M-H]-	467.25514	224.1
[M+NH4]+	486.29624	220.6
[M+K]+	507.22558	220.7
[M+H-H2O]+	451.25968	204.8
[M+HCOO]-	513.26062	226.2
[M+CH3COO]-	527.27627	237.0
[M+Na-2H]-	489.23709	213.1
[M]+	468.26187	215.0
[M]-	468.26297	215.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.26970

216.3

[M+Na]+

491.25164

218.7

[M-H]-

467.25514

224.1

[M+NH4]+

486.29624

220.6

[M+K]+

507.22558

220.7

[M+H-H2O]+

451.25968

204.8

[M+HCOO]-

513.26062

226.2

[M+CH3COO]-

527.27627

237.0

[M+Na-2H]-

489.23709

213.1

[M]+

468.26187

215.0

[M]-

468.26297

215.0

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

I-cbp112

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe