CID 2825143

158235-84-8

Structural Information

Molecular Formula
C34H47N5O2S
SMILES
CCCCCCCCCCCCCCCCCC(=O)NC1=CC2=C(CC(C2=O)SC3=NN=NN3C4=CC=CC=C4)C=C1
InChI
InChI=1S/C34H47N5O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-32(40)35-28-24-23-27-25-31(33(41)30(27)26-28)42-34-36-37-38-39(34)29-20-17-16-18-21-29/h16-18,20-21,23-24,26,31H,2-15,19,22,25H2,1H3,(H,35,40)
InChIKey
VYWZQWHSTHBYSJ-UHFFFAOYSA-N
Compound name
N-[3-oxo-2-(1-phenyltetrazol-5-yl)sulfanyl-1,2-dihydroinden-5-yl]octadecanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

589.34503 Da
Monoisotopic Mass

11.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 590.35231 247.4
[M+Na]+ 612.33425 249.5
[M-H]- 588.33775 251.2
[M+NH4]+ 607.37885 249.9
[M+K]+ 628.30819 240.7
[M+H-H2O]+ 572.34229 235.4
[M+HCOO]- 634.34323 257.2
[M+CH3COO]- 648.35888 259.5
[M+Na-2H]- 610.31970 239.2
[M]+ 589.34448 255.4
[M]- 589.34558 255.4
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.