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]+ 414.238726 202.5
[M+Na]+ 436.220668 206.7
[M-H]- 412.224174 207.4
[M+NH4]+ 431.265273 210.3
[M+K]+ 452.194608 203.7
[M+H-H2O]+ 396.228710 191.9
[M+HCOO]- 458.229651 211.6
[M+CH3COO]- 472.245301 229.5
[M+Na-2H]- 434.206116 204.6
[M]+ 413.23090142 200.7
[M]- 413.23199858 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