CID 161255

Leucodopachrome

Structural Information

Molecular Formula
C9H9NO4
SMILES
C1[C@H](NC2=CC(=C(C=C21)O)O)C(=O)O
InChI
InChI=1S/C9H9NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h2-3,6,10-12H,1H2,(H,13,14)/t6-/m0/s1
InChIKey
JDWYRSDDJVCWPB-LURJTMIESA-N
Compound name
(2S)-5,6-dihydroxy-2,3-dihydro-1H-indole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

526
Patents

195.05316 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.06044 138.9
[M+Na]+ 218.04238 147.4
[M-H]- 194.04588 137.5
[M+NH4]+ 213.08698 157.4
[M+K]+ 234.01632 143.6
[M+H-H2O]+ 178.05042 134.2
[M+HCOO]- 240.05136 155.3
[M+CH3COO]- 254.06701 173.8
[M+Na-2H]- 216.02783 141.9
[M]+ 195.05261 135.7
[M]- 195.05371 135.7
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