CID 513750

Lysine sulfonamide 6h

Structural Information

Molecular Formula
C31H40N4O5S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)N(CC2=CC=CC=C2)CC3=CC=NC=C3)C(=O)O
InChI
InChI=1S/C31H40N4O5S/c1-24(2)21-35(41(39,40)28-14-12-25(3)13-15-28)29(30(36)37)11-7-8-18-33-31(38)34(22-26-9-5-4-6-10-26)23-27-16-19-32-20-17-27/h4-6,9-10,12-17,19-20,24,29H,7-8,11,18,21-23H2,1-3H3,(H,33,38)(H,36,37)/t29-/m0/s1
InChIKey
WNFJASDZOJMGEK-LJAQVGFWSA-N
Compound name
(2S)-6-[[benzyl(pyridin-4-ylmethyl)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

580.2719 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 581.27918 239.0
[M+Na]+ 603.26112 236.2
[M-H]- 579.26462 245.9
[M+NH4]+ 598.30572 239.2
[M+K]+ 619.23506 233.7
[M+H-H2O]+ 563.26916 226.8
[M+HCOO]- 625.27010 250.9
[M+CH3COO]- 639.28575 263.9
[M+Na-2H]- 601.24657 237.0
[M]+ 580.27135 243.6
[M]- 580.27245 243.6
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.