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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.12813 156.2
[M+Na]+ 294.11007 163.8
[M-H]- 270.11357 160.9
[M+NH4]+ 289.15467 175.7
[M+K]+ 310.08401 161.0
[M+H-H2O]+ 254.11811 150.8
[M+HCOO]- 316.11905 167.7
[M+CH3COO]- 330.13470 167.5
[M+Na-2H]- 292.09552 159.7
[M]+ 271.12030 155.6
[M]- 271.12140 155.6
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