CID 70695676

Umespirona

Structural Information

Molecular Formula
C28H40N4O5
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

compound 2d structure
2
Annotation Hits

8
References

247
Patents

512.29987 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 513.30715 231.2
[M+Na]+ 535.28909 241.6
[M+NH4]+ 530.33369 235.4
[M+K]+ 551.26303 232.8
[M-H]- 511.29259 232.1
[M+Na-2H]- 533.27454 231.5
[M]+ 512.29932 232.7
[M]- 512.30042 232.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe