CID 139597724

Ns00000728

Structural Information

Molecular Formula
C17H27N3O6S
SMILES
CCN1CCC(C1CNC(=O)C2=C(C=C(C(=C2O)S(=O)(=O)CC)N)OC)O
InChI
InChI=1S/C17H27N3O6S/c1-4-20-7-6-12(21)11(20)9-19-17(23)14-13(26-3)8-10(18)16(15(14)22)27(24,25)5-2/h8,11-12,21-22H,4-7,9,18H2,1-3H3,(H,19,23)
InChIKey
WSEGOVFYVLYWTA-UHFFFAOYSA-N
Compound name
4-amino-N-[(1-ethyl-3-hydroxypyrrolidin-2-yl)methyl]-3-ethylsulfonyl-2-hydroxy-6-methoxybenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

401.16205 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.169326 192.0
[M+Na]+ 424.151268 197.1
[M-H]- 400.154774 194.4
[M+NH4]+ 419.195873 202.0
[M+K]+ 440.125208 193.4
[M+H-H2O]+ 384.159310 185.2
[M+HCOO]- 446.160251 204.0
[M+CH3COO]- 460.175901 222.1
[M+Na-2H]- 422.136716 188.3
[M]+ 401.16150142 194.3
[M]- 401.16259858 194.3
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.