CID 135442831

Nsc658330

Structural Information

Molecular Formula
C31H51N3O2S
SMILES
CCCCCCCCCCCCCCCCCCNC(=S)/N=C/C(=C(\C)/O)/C(=O)NC1=CC=CC=C1C
InChI
InChI=1S/C31H51N3O2S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-24-32-31(37)33-25-28(27(3)35)30(36)34-29-23-20-19-22-26(29)2/h19-20,22-23,25,35H,4-18,21,24H2,1-3H3,(H,32,37)(H,34,36)/b28-27-,33-25+
InChIKey
BCQSHQOCEFKJSV-OVOYDSSYSA-N
Compound name
(Z)-3-hydroxy-N-(2-methylphenyl)-2-[(E)-octadecylcarbamothioyliminomethyl]but-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

529.3702 Da
Monoisotopic Mass

11.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 530.37748 240.7
[M+Na]+ 552.35942 236.7
[M-H]- 528.36292 240.1
[M+NH4]+ 547.40402 245.5
[M+K]+ 568.33336 229.5
[M+H-H2O]+ 512.36746 229.9
[M+HCOO]- 574.36840 252.4
[M+CH3COO]- 588.38405 257.0
[M+Na-2H]- 550.34487 231.6
[M]+ 529.36965 245.5
[M]- 529.37075 245.5
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.