CID 12310812

Indolmycenate

Structural Information

Molecular Formula
C12H13NO3
SMILES
C[C@H](C1=CNC2=CC=CC=C21)[C@@H](C(=O)O)O
InChI
InChI=1S/C12H13NO3/c1-7(11(14)12(15)16)9-6-13-10-5-3-2-4-8(9)10/h2-7,11,13-14H,1H3,(H,15,16)/t7-,11+/m1/s1
InChIKey
NUFXPJOTSOMKFZ-HQJQHLMTSA-N
Compound name
(2S,3R)-2-hydroxy-3-(1H-indol-3-yl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

1
Patents

219.08954 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.09682 147.9
[M+Na]+ 242.07876 155.1
[M-H]- 218.08226 147.5
[M+NH4]+ 237.12336 165.6
[M+K]+ 258.05270 151.6
[M+H-H2O]+ 202.08680 142.1
[M+HCOO]- 264.08774 165.5
[M+CH3COO]- 278.10339 181.7
[M+Na-2H]- 240.06421 150.4
[M]+ 219.08899 146.9
[M]- 219.09009 146.9
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