CID 513717

Lysine sulfonamide 6b

Structural Information

Molecular Formula
C26H37N3O5S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)NCCC2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C26H37N3O5S/c1-20(2)19-29(35(33,34)23-14-12-21(3)13-15-23)24(25(30)31)11-7-8-17-27-26(32)28-18-16-22-9-5-4-6-10-22/h4-6,9-10,12-15,20,24H,7-8,11,16-19H2,1-3H3,(H,30,31)(H2,27,28,32)/t24-/m0/s1
InChIKey
SJDCULKXPKZGGR-DEOSSOPVSA-N
Compound name
(2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-(2-phenylethylcarbamoylamino)hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

503.2454 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 504.25268 222.3
[M+Na]+ 526.23462 220.5
[M-H]- 502.23812 226.4
[M+NH4]+ 521.27922 227.1
[M+K]+ 542.20856 217.7
[M+H-H2O]+ 486.24266 212.1
[M+HCOO]- 548.24360 235.2
[M+CH3COO]- 562.25925 248.2
[M+Na-2H]- 524.22007 219.5
[M]+ 503.24485 226.2
[M]- 503.24595 226.2
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

No patent data available for this compound.