CID 3067597

81761-83-3

Structural Information

Molecular Formula
C26H31N5O3S
SMILES
CN1C2=C(C3=CC=CC=C3S1(=O)=O)N(N=C2C(=O)NCCCNC4CCCCC4)C5=CC=CC=C5
InChI
InChI=1S/C26H31N5O3S/c1-30-25-23(26(32)28-18-10-17-27-19-11-4-2-5-12-19)29-31(20-13-6-3-7-14-20)24(25)21-15-8-9-16-22(21)35(30,33)34/h3,6-9,13-16,19,27H,2,4-5,10-12,17-18H2,1H3,(H,28,32)
InChIKey
QDGDNXSMLUMLEZ-UHFFFAOYSA-N
Compound name
N-[3-(cyclohexylamino)propyl]-4-methyl-5,5-dioxo-1-phenylpyrazolo[4,3-c][1,2]benzothiazine-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

493.21475 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 494.22203 213.3
[M+Na]+ 516.20397 218.3
[M-H]- 492.20747 219.4
[M+NH4]+ 511.24857 221.4
[M+K]+ 532.17791 211.4
[M+H-H2O]+ 476.21201 202.5
[M+HCOO]- 538.21295 222.8
[M+CH3COO]- 552.22860 219.2
[M+Na-2H]- 514.18942 214.4
[M]+ 493.21420 213.2
[M]- 493.21530 213.2
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.