CID 1944

Inhibitor idd 384

Structural Information

Molecular Formula
C19H22N2O5S
SMILES
CC1=CC=CC=C1CC(=O)NC2=CC(=C(C(=C2)C)S(=O)(=O)NCC(=O)O)C
InChI
InChI=1S/C19H22N2O5S/c1-12-6-4-5-7-15(12)10-17(22)21-16-8-13(2)19(14(3)9-16)27(25,26)20-11-18(23)24/h4-9,20H,10-11H2,1-3H3,(H,21,22)(H,23,24)
InChIKey
CJKKMQCZOLCXAM-UHFFFAOYSA-N
Compound name
2-[[2,6-dimethyl-4-[[2-(2-methylphenyl)acetyl]amino]phenyl]sulfonylamino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

14
Patents

390.12494 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.13222 189.7
[M+Na]+ 413.11416 195.2
[M-H]- 389.11766 195.0
[M+NH4]+ 408.15876 200.0
[M+K]+ 429.08810 190.8
[M+H-H2O]+ 373.12220 181.5
[M+HCOO]- 435.12314 205.5
[M+CH3COO]- 449.13879 222.4
[M+Na-2H]- 411.09961 189.8
[M]+ 390.12439 193.3
[M]- 390.12549 193.3
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

patents stripe