CID 3034341

23455-89-2

Structural Information

Molecular Formula
C26H43N5O4S2
SMILES
CCCCCCCCCCCCCCCCCC1=NNC(=S)N1NC(=O)NC2=CC(=CC=C2)S(=O)(=O)O
InChI
InChI=1S/C26H43N5O4S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-24-28-29-26(36)31(24)30-25(32)27-22-18-17-19-23(21-22)37(33,34)35/h17-19,21H,2-16,20H2,1H3,(H,29,36)(H2,27,30,32)(H,33,34,35)
InChIKey
OREYIPDAVOBSOX-UHFFFAOYSA-N
Compound name
3-[(3-heptadecyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)carbamoylamino]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

553.27563 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 554.28291 232.5
[M+Na]+ 576.26485 236.7
[M+NH4]+ 571.30945 233.2
[M+K]+ 592.23879 229.8
[M-H]- 552.26835 230.9
[M+Na-2H]- 574.25030 232.3
[M]+ 553.27508 232.8
[M]- 553.27618 232.8
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.