CID 49850262

Tubastatin a

Structural Information

Molecular Formula
C20H21N3O2
SMILES
CN1CCC2=C(C1)C3=CC=CC=C3N2CC4=CC=C(C=C4)C(=O)NO
InChI
InChI=1S/C20H21N3O2/c1-22-11-10-19-17(13-22)16-4-2-3-5-18(16)23(19)12-14-6-8-15(9-7-14)20(24)21-25/h2-9,25H,10-13H2,1H3,(H,21,24)
InChIKey
GOVYBPLHWIEHEJ-UHFFFAOYSA-N
Compound name
N-hydroxy-4-[(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)methyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

225
References

1295
Patents

335.1634 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.17068 179.0
[M+Na]+ 358.15262 186.6
[M-H]- 334.15612 183.7
[M+NH4]+ 353.19722 192.8
[M+K]+ 374.12656 180.3
[M+H-H2O]+ 318.16066 169.7
[M+HCOO]- 380.16160 196.5
[M+CH3COO]- 394.17725 188.7
[M+Na-2H]- 356.13807 182.3
[M]+ 335.16285 178.5
[M]- 335.16395 178.5
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