CID 24832380

Acetic acid, ((3-amino-4-hydroxyphenyl)arsinylenedithio)di-, dioctyl ester

Structural Information

Molecular Formula
C26H44AsNO5S2
SMILES
CCCCCCCCOC(=O)CS[As](C1=CC(=C(C=C1)O)N)SCC(=O)OCCCCCCCC
InChI
InChI=1S/C26H44AsNO5S2/c1-3-5-7-9-11-13-17-32-25(30)20-34-27(22-15-16-24(29)23(28)19-22)35-21-26(31)33-18-14-12-10-8-6-4-2/h15-16,19,29H,3-14,17-18,20-21,28H2,1-2H3
InChIKey
FEOQQPGQYXTNGW-UHFFFAOYSA-N
Compound name
octyl 2-[(3-amino-4-hydroxyphenyl)-(2-octoxy-2-oxoethyl)sulfanylarsanyl]sulfanylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

589.1877 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 590.19498 239.1
[M+Na]+ 612.17692 236.7
[M-H]- 588.18042 236.2
[M+NH4]+ 607.22152 243.1
[M+K]+ 628.15086 229.6
[M+H-H2O]+ 572.18496 228.8
[M+HCOO]- 634.18590 243.0
[M+CH3COO]- 648.20155 247.3
[M+Na-2H]- 610.16237 229.1
[M]+ 589.18715 248.5
[M]- 589.18825 248.5
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.