CID 86574636

(1s,17s,18s,19s)-5,7-dioxa-12-azoniapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,11,15-pentaene-17,18-diol

Structural Information

Molecular Formula
C16H16NO4
SMILES
C1C[N+]2=CC3=CC4=C(C=C3[C@H]5[C@H]2C1=C[C@@H]([C@H]5O)O)OCO4
InChI
InChI=1S/C16H16NO4/c18-11-3-8-1-2-17-6-9-4-12-13(21-7-20-12)5-10(9)14(15(8)17)16(11)19/h3-6,11,14-16,18-19H,1-2,7H2/q+1/t11-,14-,15+,16+/m0/s1
InChIKey
JYFSFEIHWUYGJK-DANNLKNASA-N
Compound name
(1S,17S,18S,19S)-5,7-dioxa-12-azoniapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,11,15-pentaene-17,18-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

286.10794 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.11522 159.7
[M+Na]+ 309.09716 167.9
[M-H]- 285.10066 164.2
[M+NH4]+ 304.14176 177.8
[M+K]+ 325.07110 159.7
[M+H-H2O]+ 269.10520 157.3
[M+HCOO]- 331.10614 170.8
[M+CH3COO]- 345.12179 170.7
[M+Na-2H]- 307.08261 166.2
[M]+ 286.10739 159.5
[M]- 286.10849 159.5
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

No patent data available for this compound.