CID 513744

Lysine sulfonamide 6e

Structural Information

Molecular Formula
C33H43N3O5S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)N(CCC2=CC=CC=C2)CC3=CC=CC=C3)C(=O)O
InChI
InChI=1S/C33H43N3O5S/c1-26(2)24-36(42(40,41)30-19-17-27(3)18-20-30)31(32(37)38)16-10-11-22-34-33(39)35(25-29-14-8-5-9-15-29)23-21-28-12-6-4-7-13-28/h4-9,12-15,17-20,26,31H,10-11,16,21-25H2,1-3H3,(H,34,39)(H,37,38)/t31-/m0/s1
InChIKey
XNZUFGIMXZAUQO-HKBQPEDESA-N
Compound name
(2S)-6-[[benzyl(2-phenylethyl)carbamoyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

593.29236 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 594.29964 245.1
[M+Na]+ 616.28158 241.4
[M-H]- 592.28508 252.7
[M+NH4]+ 611.32618 246.1
[M+K]+ 632.25552 238.9
[M+H-H2O]+ 576.28962 233.2
[M+HCOO]- 638.29056 257.5
[M+CH3COO]- 652.30621 266.9
[M+Na-2H]- 614.26703 241.6
[M]+ 593.29181 249.9
[M]- 593.29291 249.9
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.