CID 124518669

A-834735 degradant

Structural Information

Molecular Formula
C22H29NO2
SMILES
CC(=C)C(C)(C)CC(=O)C1=CN(C2=CC=CC=C21)CC3CCOCC3
InChI
InChI=1S/C22H29NO2/c1-16(2)22(3,4)13-21(24)19-15-23(14-17-9-11-25-12-10-17)20-8-6-5-7-18(19)20/h5-8,15,17H,1,9-14H2,2-4H3
InChIKey
SHMFIOCKSMJXSG-UHFFFAOYSA-N
Compound name
3,3,4-trimethyl-1-[1-(oxan-4-ylmethyl)indol-3-yl]pent-4-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

339.21982 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.227096 185.3
[M+Na]+ 362.209038 189.8
[M-H]- 338.212544 191.1
[M+NH4]+ 357.253643 198.6
[M+K]+ 378.182978 186.2
[M+H-H2O]+ 322.217080 177.5
[M+HCOO]- 384.218021 199.5
[M+CH3COO]- 398.233671 213.7
[M+Na-2H]- 360.194486 185.2
[M]+ 339.21927142 185.4
[M]- 339.22036858 185.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.