CID 60208480

Aeruginascin(1-)

Structural Information

Molecular Formula
C13H20N2O4P
SMILES
C[N+](C)(C)CCC1=CNC2=C1C(=CC=C2)OP(=O)(O)O
InChI
InChI=1S/C13H19N2O4P/c1-15(2,3)8-7-10-9-14-11-5-4-6-12(13(10)11)19-20(16,17)18/h4-6,9,14H,7-8H2,1-3H3,(H-,16,17,18)/p+1
InChIKey
OIIPFLWAQQNCHA-UHFFFAOYSA-O
Compound name
trimethyl-[2-(4-phosphonooxy-1H-indol-3-yl)ethyl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

10
Patents

299.11606 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.12334 167.9
[M+Na]+ 322.10528 175.1
[M-H]- 298.10878 168.3
[M+NH4]+ 317.14988 183.6
[M+K]+ 338.07922 166.8
[M+H-H2O]+ 282.11332 162.7
[M+HCOO]- 344.11426 191.9
[M+CH3COO]- 358.12991 193.3
[M+Na-2H]- 320.09073 175.7
[M]+ 299.11551 169.9
[M]- 299.11661 169.9
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