CID 89821832

1455358-14-1

Structural Information

Molecular Formula
C18H18ClN3O
SMILES
CC(C)(C)N1C2=C(C=CC=N2)[C@]3(C1=O)CC4=C(C3)N=CC(=C4)Cl
InChI
InChI=1S/C18H18ClN3O/c1-17(2,3)22-15-13(5-4-6-20-15)18(16(22)23)8-11-7-12(19)10-21-14(11)9-18/h4-7,10H,8-9H2,1-3H3/t18-/m0/s1
InChIKey
RREAVDHSYGDVEE-SFHVURJKSA-N
Compound name
(6S)-1'-tert-butyl-3-chlorospiro[5,7-dihydrocyclopenta[b]pyridine-6,3'-pyrrolo[2,3-b]pyridine]-2'-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

327.11383 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.121106 181.8
[M+Na]+ 350.103048 193.8
[M-H]- 326.106554 186.3
[M+NH4]+ 345.147653 201.2
[M+K]+ 366.076988 186.8
[M+H-H2O]+ 310.111090 173.8
[M+HCOO]- 372.112031 193.0
[M+CH3COO]- 386.127681 192.9
[M+Na-2H]- 348.088496 184.1
[M]+ 327.11328142 184.7
[M]- 327.11437858 184.7
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