CID 376880

Nsc658000

Structural Information

Molecular Formula
C22H22N4O5S
SMILES
CC1=NN(C2=C1C(SC(=N2)N)C3=CC(=C(C(=C3)OC)OC)OC)C(=O)C4=CC=CC=C4O
InChI
InChI=1S/C22H22N4O5S/c1-11-17-19(12-9-15(29-2)18(31-4)16(10-12)30-3)32-22(23)24-20(17)26(25-11)21(28)13-7-5-6-8-14(13)27/h5-10,19,27H,1-4H3,(H2,23,24)
InChIKey
QDLCGZDOMXNXPY-UHFFFAOYSA-N
Compound name
[6-amino-3-methyl-4-(3,4,5-trimethoxyphenyl)-4H-pyrazolo[3,4-d][1,3]thiazin-1-yl]-(2-hydroxyphenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

454.1311 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.13838 207.8
[M+Na]+ 477.12032 217.0
[M-H]- 453.12382 214.3
[M+NH4]+ 472.16492 215.1
[M+K]+ 493.09426 211.8
[M+H-H2O]+ 437.12836 198.5
[M+HCOO]- 499.12930 219.8
[M+CH3COO]- 513.14495 233.6
[M+Na-2H]- 475.10577 204.7
[M]+ 454.13055 214.5
[M]- 454.13165 214.5
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.