CID 3062253

80463-89-4

Structural Information

Molecular Formula
C22H33N5O3S
SMILES
CN1C(=NN=N1)SCCCC(=O)N(CCC2=CC(=C(C=C2)OC)OC)C3CCCCC3
InChI
InChI=1S/C22H33N5O3S/c1-26-22(23-24-25-26)31-15-7-10-21(28)27(18-8-5-4-6-9-18)14-13-17-11-12-19(29-2)20(16-17)30-3/h11-12,16,18H,4-10,13-15H2,1-3H3
InChIKey
ZTWBFLALLWDVQG-UHFFFAOYSA-N
Compound name
N-cyclohexyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(1-methyltetrazol-5-yl)sulfanylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

447.2304 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.23768 207.4
[M+Na]+ 470.21962 210.5
[M-H]- 446.22312 212.1
[M+NH4]+ 465.26422 213.3
[M+K]+ 486.19356 206.6
[M+H-H2O]+ 430.22766 195.7
[M+HCOO]- 492.22860 218.1
[M+CH3COO]- 506.24425 233.7
[M+Na-2H]- 468.20507 203.0
[M]+ 447.22985 212.0
[M]- 447.23095 212.0
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

patents stripe