CID 3088138

116989-77-6

Structural Information

Molecular Formula
C26H20N6O3S
SMILES
COC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)O)CN3C4=CC=CC=C4C5=NC6=CC=CC=C6N=C53
InChI
InChI=1S/C26H20N6O3S/c1-35-17-12-10-16(11-13-17)32-22(29-30-26(32)36-15-23(33)34)14-31-21-9-5-2-6-18(21)24-25(31)28-20-8-4-3-7-19(20)27-24/h2-13H,14-15H2,1H3,(H,33,34)
InChIKey
HPIVJCLHALCYFH-UHFFFAOYSA-N
Compound name
2-[[5-(indolo[3,2-b]quinoxalin-6-ylmethyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

496.13177 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.13905 216.4
[M+Na]+ 519.12099 234.4
[M+NH4]+ 514.16559 222.3
[M+K]+ 535.09493 227.7
[M-H]- 495.12449 220.8
[M+Na-2H]- 517.10644 223.8
[M]+ 496.13122 220.9
[M]- 496.13232 220.9
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.