CID 106618

68110-28-1

Structural Information

Molecular Formula
C25H43NO4S
SMILES
CCCCCCCCC=CCCCCCCCCNC1=C(C=C(C=C1)OC)S(=O)(=O)O
InChI
InChI=1S/C25H43NO4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-26-24-20-19-23(30-2)22-25(24)31(27,28)29/h10-11,19-20,22,26H,3-9,12-18,21H2,1-2H3,(H,27,28,29)
InChIKey
CLYCOKSLBZVDGR-UHFFFAOYSA-N
Compound name
5-methoxy-2-(octadec-9-enylamino)benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

453.2913 Da
Monoisotopic Mass

9.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.29858 214.7
[M+Na]+ 476.28052 216.1
[M-H]- 452.28402 214.3
[M+NH4]+ 471.32512 223.1
[M+K]+ 492.25446 209.2
[M+H-H2O]+ 436.28856 205.8
[M+HCOO]- 498.28950 227.8
[M+CH3COO]- 512.30515 233.0
[M+Na-2H]- 474.26597 211.7
[M]+ 453.29075 223.4
[M]- 453.29185 223.4
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.