Umespirona (C28H40N4O5)

Structural Information

Molecular Formula

SMILES

CCCCN1C(=O)[C@@H]2C(=O)N(C(=O)[C@H](C1=O)C2(C)C)CCCCN3CCN(CC3)C4=CC=CC=C4OC

InChI

InChI=1S/C28H40N4O5/c1-5-6-14-31-24(33)22-26(35)32(27(36)23(25(31)34)28(22,2)3)15-10-9-13-29-16-18-30(19-17-29)20-11-7-8-12-21(20)37-4/h7-8,11-12,22-23H,5-6,9-10,13-19H2,1-4H3/t22-,23+

InChIKey

BXNRTMZZILHVNJ-ZRZAMGCNSA-N

Compound name

(1R,5S)-3-butyl-7-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-9,9-dimethyl-3,7-diazabicyclo[3.3.1]nonane-2,4,6,8-tetrone

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]+	513.307146	231.4
[M+Na]+	535.289088	235.6
[M-H]-	511.292594	232.9
[M+NH4]+	530.333693	235.4
[M+K]+	551.263028	229.8
[M+H-H2O]+	495.297130	218.4
[M+HCOO]-	557.298071	235.6
[M+CH3COO]-	571.313721	250.4
[M+Na-2H]-	533.274536	225.9
[M]+	512.29932142	231.7
[M]-	512.30041858	231.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

513.307146

231.4

[M+Na]+

535.289088

235.6

[M-H]-

511.292594

232.9

[M+NH4]+

530.333693

235.4

[M+K]+

551.263028

229.8

[M+H-H2O]+

495.297130

218.4

[M+HCOO]-

557.298071

235.6

[M+CH3COO]-

571.313721

250.4

[M+Na-2H]-

533.274536

225.9

[M]+

512.29932142

231.7

[M]-

512.30041858

231.7

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

Umespirona

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe