CID 10983214

168151-92-6

Structural Information

Molecular Formula
C21H33NO6S
SMILES
CCCCCCCCC(=O)NCCCCCC(=O)OC1=CC=C(C=C1)S(=O)(=O)O
InChI
InChI=1S/C21H33NO6S/c1-2-3-4-5-6-8-11-20(23)22-17-10-7-9-12-21(24)28-18-13-15-19(16-14-18)29(25,26)27/h13-16H,2-12,17H2,1H3,(H,22,23)(H,25,26,27)
InChIKey
AKDRUQMXFTYGSY-UHFFFAOYSA-N
Compound name
4-[6-(nonanoylamino)hexanoyloxy]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

486
Patents

427.20285 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.21013 203.5
[M+Na]+ 450.19207 205.1
[M-H]- 426.19557 203.6
[M+NH4]+ 445.23667 212.3
[M+K]+ 466.16601 200.9
[M+H-H2O]+ 410.20011 195.1
[M+HCOO]- 472.20105 216.6
[M+CH3COO]- 486.21670 224.3
[M+Na-2H]- 448.17752 201.5
[M]+ 427.20230 211.2
[M]- 427.20340 211.2
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