CID 513416

Lysine sulfonamide 11r

Structural Information

Molecular Formula
C26H37N3O5S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)N(C)CC2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C26H37N3O5S/c1-20(2)18-29(35(33,34)23-15-13-21(3)14-16-23)24(25(30)31)12-8-9-17-27-26(32)28(4)19-22-10-6-5-7-11-22/h5-7,10-11,13-16,20,24H,8-9,12,17-19H2,1-4H3,(H,27,32)(H,30,31)/t24-/m0/s1
InChIKey
GXVFZTDCQPAGSZ-DEOSSOPVSA-N
Compound name
(2S)-6-[[benzyl(methyl)carbamoyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

503.2454 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 504.25268 222.6
[M+Na]+ 526.23462 221.1
[M-H]- 502.23812 228.2
[M+NH4]+ 521.27922 228.1
[M+K]+ 542.20856 219.7
[M+H-H2O]+ 486.24266 212.4
[M+HCOO]- 548.24360 236.1
[M+CH3COO]- 562.25925 251.2
[M+Na-2H]- 524.22007 219.2
[M]+ 503.24485 227.9
[M]- 503.24595 227.9
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.