CID 398937

Crinine

Structural Information

Molecular Formula
C16H17NO3
SMILES
C1CN2CC3=CC4=C(C=C3[C@]15[C@H]2C[C@H](C=C5)O)OCO4
InChI
InChI=1S/C16H17NO3/c18-11-1-2-16-3-4-17(15(16)6-11)8-10-5-13-14(7-12(10)16)20-9-19-13/h1-2,5,7,11,15,18H,3-4,6,8-9H2/t11-,15+,16+/m0/s1
InChIKey
RPAORVSEYNOMBR-IUIKQTSFSA-N
Compound name
(1S,13R,15R)-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-15-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

22
References

56
Patents

271.12085 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.12813 157.2
[M+Na]+ 294.11007 165.1
[M-H]- 270.11357 162.9
[M+NH4]+ 289.15467 177.9
[M+K]+ 310.08401 162.2
[M+H-H2O]+ 254.11811 150.9
[M+HCOO]- 316.11905 169.4
[M+CH3COO]- 330.13470 168.7
[M+Na-2H]- 292.09552 161.6
[M]+ 271.12030 155.8
[M]- 271.12140 155.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe