CID 513778

Lysine sulfonamide 15l

Structural Information

Molecular Formula
C32H41FN4O6S
SMILES
CC(C)CN([C@@H](CCCCNC(=O)N(CC1=CC=C(C=C1)F)CC2=CC3=C(C=C2)OCO3)CO)S(=O)(=O)C4=CC=C(C=C4)N
InChI
InChI=1S/C32H41FN4O6S/c1-23(2)18-37(44(40,41)29-13-11-27(34)12-14-29)28(21-38)5-3-4-16-35-32(39)36(19-24-6-9-26(33)10-7-24)20-25-8-15-30-31(17-25)43-22-42-30/h6-15,17,23,28,38H,3-5,16,18-22,34H2,1-2H3,(H,35,39)/t28-/m0/s1
InChIKey
RTLPHHSSFSSEFA-NDEPHWFRSA-N
Compound name
3-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-1-(1,3-benzodioxol-5-ylmethyl)-1-[(4-fluorophenyl)methyl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

628.2731 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 629.28038 252.0
[M+Na]+ 651.26232 250.0
[M-H]- 627.26582 260.9
[M+NH4]+ 646.30692 251.8
[M+K]+ 667.23626 250.2
[M+H-H2O]+ 611.27036 241.1
[M+HCOO]- 673.27130 262.6
[M+CH3COO]- 687.28695 275.2
[M+Na-2H]- 649.24777 249.9
[M]+ 628.27255 257.1
[M]- 628.27365 257.1
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.