CID 109714

Einecs 269-190-2

Structural Information

Molecular Formula
C20H27NO5S
SMILES
CCCCCCCCCC(=O)NC1=CC2=CC(=CC(=C2C=C1)O)S(=O)(=O)O
InChI
InChI=1S/C20H27NO5S/c1-2-3-4-5-6-7-8-9-20(23)21-16-10-11-18-15(12-16)13-17(14-19(18)22)27(24,25)26/h10-14,22H,2-9H2,1H3,(H,21,23)(H,24,25,26)
InChIKey
XMKRRRYSJWEMTR-UHFFFAOYSA-N
Compound name
7-(decanoylamino)-4-hydroxynaphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

393.16098 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.16826 191.9
[M+Na]+ 416.15020 196.6
[M-H]- 392.15370 192.6
[M+NH4]+ 411.19480 203.0
[M+K]+ 432.12414 191.2
[M+H-H2O]+ 376.15824 184.7
[M+HCOO]- 438.15918 204.1
[M+CH3COO]- 452.17483 218.0
[M+Na-2H]- 414.13565 193.2
[M]+ 393.16043 197.2
[M]- 393.16153 197.2
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

patents stripe