CID 5916758

Ras modulator-1

Structural Information

Molecular Formula
C29H21N5O4S
SMILES
COC1=CC=C(C=C1)C2=NN3C(=O)/C(=C/C4=CN(N=C4C5=CC6=C(C=C5)OCCO6)C7=CC=CC=C7)/SC3=N2
InChI
InChI=1S/C29H21N5O4S/c1-36-22-10-7-18(8-11-22)27-30-29-34(32-27)28(35)25(39-29)16-20-17-33(21-5-3-2-4-6-21)31-26(20)19-9-12-23-24(15-19)38-14-13-37-23/h2-12,15-17H,13-14H2,1H3/b25-16-
InChIKey
OXQCWJGNSPOWLN-XYGWBWBKSA-N
Compound name
(5Z)-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylidene]-2-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

535.1314 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 536.13868 220.4
[M+Na]+ 558.12062 239.7
[M+NH4]+ 553.16522 226.7
[M+K]+ 574.09456 235.0
[M-H]- 534.12412 231.0
[M+Na-2H]- 556.10607 229.4
[M]+ 535.13085 226.9
[M]- 535.13195 226.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.