CID 441589

Caranine

Structural Information

Molecular Formula

C₁₆H₁₇NO₃

SMILES

C1CN2CC3=CC4=C(C=C3[C@H]5[C@H]2C1=CC[C@H]5O)OCO4

InChI

InChI=1S/C16H17NO3/c18-12-2-1-9-3-4-17-7-10-5-13-14(20-8-19-13)6-11(10)15(12)16(9)17/h1,5-6,12,15-16,18H,2-4,7-8H2/t12-,15-,16-/m1/s1

InChIKey

XKYSLILSDJBMCU-DAXOMENPSA-N

Compound name

(1S,18R,19S)-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-18-ol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 5
References: 10
Patents: 271.12085 Da
Monoisotopic Mass: 1.1
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	156.2
[M+Na]+	294.110068	163.8
[M-H]-	270.113574	160.9
[M+NH4]+	289.154673	175.7
[M+K]+	310.084008	161.0
[M+H-H2O]+	254.118110	150.8
[M+HCOO]-	316.119051	167.7
[M+CH3COO]-	330.134701	167.5
[M+Na-2H]-	292.095516	159.7
[M]+	271.12030142	155.6
[M]-	271.12139858	155.6

Literature stripe

literature stripe

Patent stripe

patents stripe