CID 172054532

Schembl31731810

Structural Information

Molecular Formula
C23H31N3O2
SMILES
CC1=C(NC2=CC=CC=C12)CN3CC[C@@]45[C@@H](C3)CCC(=O)N4[C@H](CO5)C(C)C
InChI
InChI=1S/C23H31N3O2/c1-15(2)21-14-28-23-10-11-25(12-17(23)8-9-22(27)26(21)23)13-20-16(3)18-6-4-5-7-19(18)24-20/h4-7,15,17,21,24H,8-14H2,1-3H3/t17-,21-,23-/m1/s1
InChIKey
BNZFPBBHNVFREW-ODOSVJCGSA-N
Compound name
(3S,7aR,11aR)-9-[(3-methyl-1H-indol-2-yl)methyl]-3-propan-2-yl-2,3,6,7,7a,8,10,11-octahydro-[1,3]oxazolo[2,3-j][1,6]naphthyridin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

381.24164 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.24892 195.6
[M+Na]+ 404.23086 201.5
[M-H]- 380.23436 200.2
[M+NH4]+ 399.27546 209.3
[M+K]+ 420.20480 195.9
[M+H-H2O]+ 364.23890 186.0
[M+HCOO]- 426.23984 203.6
[M+CH3COO]- 440.25549 203.1
[M+Na-2H]- 402.21631 191.6
[M]+ 381.24109 192.3
[M]- 381.24219 192.3
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.