CID 513763

Lysine sulfonamide 15c

Structural Information

Molecular Formula
C30H41N5O4S
SMILES
CC(C)CN([C@@H](CCCCNC(=O)N(CC1=CC=CC=C1)CC2=CC=NC=C2)CO)S(=O)(=O)C3=CC=C(C=C3)N
InChI
InChI=1S/C30H41N5O4S/c1-24(2)20-35(40(38,39)29-13-11-27(31)12-14-29)28(23-36)10-6-7-17-33-30(37)34(21-25-8-4-3-5-9-25)22-26-15-18-32-19-16-26/h3-5,8-9,11-16,18-19,24,28,36H,6-7,10,17,20-23,31H2,1-2H3,(H,33,37)/t28-/m0/s1
InChIKey
MPLBXHZCQCEEFQ-NDEPHWFRSA-N
Compound name
3-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-1-benzyl-1-(pyridin-4-ylmethyl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

567.2879 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 568.29518 235.0
[M+Na]+ 590.27712 232.2
[M-H]- 566.28062 241.5
[M+NH4]+ 585.32172 235.6
[M+K]+ 606.25106 228.9
[M+H-H2O]+ 550.28516 222.7
[M+HCOO]- 612.28610 248.3
[M+CH3COO]- 626.30175 263.7
[M+Na-2H]- 588.26257 234.2
[M]+ 567.28735 237.6
[M]- 567.28845 237.6
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.