CID 256898

Chembl176555

Structural Information

Molecular Formula
C22H30N2O5S
SMILES
CCOC(=O)N(CCCCCCNC(C1=CC=CC=C1)S(=O)(=O)O)C2=CC=CC=C2
InChI
InChI=1S/C22H30N2O5S/c1-2-29-22(25)24(20-15-9-6-10-16-20)18-12-4-3-11-17-23-21(30(26,27)28)19-13-7-5-8-14-19/h5-10,13-16,21,23H,2-4,11-12,17-18H2,1H3,(H,26,27,28)
InChIKey
STVOVMAJUOYMEE-UHFFFAOYSA-N
Compound name
[6-(N-ethoxycarbonylanilino)hexylamino]-phenylmethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

434.18753 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.19481 204.0
[M+Na]+ 457.17675 204.7
[M-H]- 433.18025 208.6
[M+NH4]+ 452.22135 212.1
[M+K]+ 473.15069 201.4
[M+H-H2O]+ 417.18479 194.2
[M+HCOO]- 479.18573 219.3
[M+CH3COO]- 493.20138 229.0
[M+Na-2H]- 455.16220 204.7
[M]+ 434.18698 208.8
[M]- 434.18808 208.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.