CID 9844633

Schembl6398136

Structural Information

Molecular Formula
C23H31N3O4
SMILES
CC1=C(C=CC2=C1C(=O)OC(=N2)N3CCCC4C3CCCC4)NC(=O)OC(C)(C)C
InChI
InChI=1S/C23H31N3O4/c1-14-16(25-22(28)30-23(2,3)4)11-12-17-19(14)20(27)29-21(24-17)26-13-7-9-15-8-5-6-10-18(15)26/h11-12,15,18H,5-10,13H2,1-4H3,(H,25,28)
InChIKey
XGHGWACXYMOSPC-UHFFFAOYSA-N
Compound name
tert-butyl N-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-methyl-4-oxo-3,1-benzoxazin-6-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

413.23145 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.23873 202.5
[M+Na]+ 436.22067 206.7
[M-H]- 412.22417 207.4
[M+NH4]+ 431.26527 210.3
[M+K]+ 452.19461 203.7
[M+H-H2O]+ 396.22871 191.9
[M+HCOO]- 458.22965 211.6
[M+CH3COO]- 472.24530 229.5
[M+Na-2H]- 434.20612 204.6
[M]+ 413.23090 200.7
[M]- 413.23200 200.7
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

patents stripe