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

3
Annotation Hits: 22
References: 60
Patents: 271.12085 Da
Monoisotopic Mass: 1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	272.128126	157.2
[M+Na]+	294.110068	165.1
[M-H]-	270.113574	162.9
[M+NH4]+	289.154673	177.9
[M+K]+	310.084008	162.2
[M+H-H2O]+	254.118110	150.9
[M+HCOO]-	316.119051	169.4
[M+CH3COO]-	330.134701	168.7
[M+Na-2H]-	292.095516	161.6
[M]+	271.12030142	155.8
[M]-	271.12139858	155.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.