CID 73293

Fascaplysin

Structural Information

Molecular Formula
C18H11N2O
SMILES
C1=CC=C2C(=C1)C3=C(N2)C4=[N+](C=C3)C5=CC=CC=C5C4=O
InChI
InChI=1S/C18H10N2O/c21-18-13-6-2-4-8-15(13)20-10-9-12-11-5-1-3-7-14(11)19-16(12)17(18)20/h1-10H/p+1
InChIKey
WYQIPCUPNMRAKP-UHFFFAOYSA-O
Compound name
3-aza-13-azoniapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14,16,18-nonaen-20-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

92
References

322
Patents

271.08713 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.09441 162.2
[M+Na]+ 294.07635 174.6
[M-H]- 270.07985 167.6
[M+NH4]+ 289.12095 182.7
[M+K]+ 310.05029 161.5
[M+H-H2O]+ 254.08439 157.4
[M+HCOO]- 316.08533 181.5
[M+CH3COO]- 330.10098 174.7
[M+Na-2H]- 292.06180 170.9
[M]+ 271.08658 163.6
[M]- 271.08768 163.6
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