CID 135564985

Ganetespib

Structural Information

Molecular Formula
C20H20N4O3
SMILES
CC(C)C1=C(C=C(C(=C1)C2=NNC(=O)N2C3=CC4=C(C=C3)N(C=C4)C)O)O
InChI
InChI=1S/C20H20N4O3/c1-11(2)14-9-15(18(26)10-17(14)25)19-21-22-20(27)24(19)13-4-5-16-12(8-13)6-7-23(16)3/h4-11,25-26H,1-3H3,(H,22,27)
InChIKey
RVAQIUULWULRNW-UHFFFAOYSA-N
Compound name
3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

158
References

6024
Patents

364.15353 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.160806 187.3
[M+Na]+ 387.142748 198.8
[M-H]- 363.146254 191.9
[M+NH4]+ 382.187353 197.6
[M+K]+ 403.116688 191.5
[M+H-H2O]+ 347.150790 178.6
[M+HCOO]- 409.151731 203.4
[M+CH3COO]- 423.167381 197.2
[M+Na-2H]- 385.128196 185.1
[M]+ 364.15298142 190.1
[M]- 364.15407858 190.1
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