CID 491523

1,1-dimethylethyl 6-[[[(4-chlorophenyl)methyl]amino]carbonyl]-9'-(4-morpholinylmethyl)-7'-oxospiro[piperidine-4,2'(3'h)-[7h]pyrido[1,2,3-det][1,4]benzoxazine]-1-carboxylate

Structural Information

Molecular Formula
C33H39ClN4O6
SMILES
CC(C)(C)OC(=O)N1CCC2(CC1)CN3C=C(C(=O)C4=C3C(=CC(=C4)CN5CCOCC5)O2)C(=O)NCC6=CC=C(C=C6)Cl
InChI
InChI=1S/C33H39ClN4O6/c1-32(2,3)44-31(41)37-10-8-33(9-11-37)21-38-20-26(30(40)35-18-22-4-6-24(34)7-5-22)29(39)25-16-23(17-27(43-33)28(25)38)19-36-12-14-42-15-13-36/h4-7,16-17,20H,8-15,18-19,21H2,1-3H3,(H,35,40)
InChIKey
ZCQJDAWXCDZCFV-UHFFFAOYSA-N
Compound name
tert-butyl 11-[(4-chlorophenyl)methylcarbamoyl]-7-(morpholin-4-ylmethyl)-10-oxospiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-3,4'-piperidine]-1'-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

622.2558 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 623.26308 248.9
[M+Na]+ 645.24502 250.3
[M-H]- 621.24852 255.7
[M+NH4]+ 640.28962 247.2
[M+K]+ 661.21896 248.1
[M+H-H2O]+ 605.25306 233.9
[M+HCOO]- 667.25400 245.0
[M+CH3COO]- 681.26965 250.6
[M+Na-2H]- 643.23047 248.5
[M]+ 622.25525 248.8
[M]- 622.25635 248.8
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