CID 513718

Lysine sulfonamide 6c

Structural Information

Molecular Formula
C24H34N4O5S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)NCC2=CC=CC=N2)C(=O)O
InChI
InChI=1S/C24H34N4O5S/c1-18(2)17-28(34(32,33)21-12-10-19(3)11-13-21)22(23(29)30)9-5-7-15-26-24(31)27-16-20-8-4-6-14-25-20/h4,6,8,10-14,18,22H,5,7,9,15-17H2,1-3H3,(H,29,30)(H2,26,27,31)/t22-/m0/s1
InChIKey
IDBRWBJIGUZMNE-QFIPXVFZSA-N
Compound name
(2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-(pyridin-2-ylmethylcarbamoylamino)hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

490.225 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 491.23228 216.6
[M+Na]+ 513.21422 215.7
[M-H]- 489.21772 219.9
[M+NH4]+ 508.25882 220.6
[M+K]+ 529.18816 213.1
[M+H-H2O]+ 473.22226 206.1
[M+HCOO]- 535.22320 229.1
[M+CH3COO]- 549.23885 245.1
[M+Na-2H]- 511.19967 215.2
[M]+ 490.22445 220.3
[M]- 490.22555 220.3
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.