PubChemLite - E917 (C29H39N3O3)

Structural Information

Molecular Formula

SMILES

CCCCN1C(=O)C(NC(=O)C12CCN(CC2)CC3=CC=C(C=C3)OC4=CC=CC=C4)CC(C)C

InChI

InChI=1S/C29H39N3O3/c1-4-5-17-32-27(33)26(20-22(2)3)30-28(34)29(32)15-18-31(19-16-29)21-23-11-13-25(14-12-23)35-24-9-7-6-8-10-24/h6-14,22,26H,4-5,15-21H2,1-3H3,(H,30,34)

InChIKey

SBPSJQLYVXFZFV-UHFFFAOYSA-N

Compound name

1-butyl-3-(2-methylpropyl)-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione

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]+	478.30641	223.5
[M+Na]+	500.28835	225.3
[M-H]-	476.29185	227.4
[M+NH4]+	495.33295	227.6
[M+K]+	516.26229	218.3
[M+H-H2O]+	460.29639	209.8
[M+HCOO]-	522.29733	230.6
[M+CH3COO]-	536.31298	237.5
[M+Na-2H]-	498.27380	219.0
[M]+	477.29858	218.3
[M]-	477.29968	218.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

478.30641

223.5

[M+Na]+

500.28835

225.3

[M-H]-

476.29185

227.4

[M+NH4]+

495.33295

227.6

[M+K]+

516.26229

218.3

[M+H-H2O]+

460.29639

209.8

[M+HCOO]-

522.29733

230.6

[M+CH3COO]-

536.31298

237.5

[M+Na-2H]-

498.27380

219.0

[M]+

477.29858

218.3

[M]-

477.29968

218.3

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

E917

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe