CID 10131032

N-demethylindolmycin(1+)

Structural Information

Molecular Formula
C13H13N3O2
SMILES
C[C@@H]([C@H]1C(=O)N=C(O1)N)C2=CNC3=CC=CC=C32
InChI
InChI=1S/C13H13N3O2/c1-7(11-12(17)16-13(14)18-11)9-6-15-10-5-3-2-4-8(9)10/h2-7,11,15H,1H3,(H2,14,16,17)/t7-,11+/m1/s1
InChIKey
JMQXZRUQJGJVSC-HQJQHLMTSA-N
Compound name
(5S)-2-amino-5-[(1R)-1-(1H-indol-3-yl)ethyl]-1,3-oxazol-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

243.10077 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.10805 153.0
[M+Na]+ 266.08999 162.6
[M-H]- 242.09349 158.3
[M+NH4]+ 261.13459 170.1
[M+K]+ 282.06393 159.2
[M+H-H2O]+ 226.09803 146.0
[M+HCOO]- 288.09897 174.1
[M+CH3COO]- 302.11462 165.7
[M+Na-2H]- 264.07544 155.6
[M]+ 243.10022 153.2
[M]- 243.10132 153.2
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