CID 513793

Lysine sulfonamide 15h

Structural Information

Molecular Formula
C32H42N4O6S
SMILES
CC(C)CN([C@@H](CCCCNC(=O)N(CC1=CC=CC=C1)CC2=CC3=C(C=C2)OCO3)CO)S(=O)(=O)C4=CC=C(C=C4)N
InChI
InChI=1S/C32H42N4O6S/c1-24(2)19-36(43(39,40)29-14-12-27(33)13-15-29)28(22-37)10-6-7-17-34-32(38)35(20-25-8-4-3-5-9-25)21-26-11-16-30-31(18-26)42-23-41-30/h3-5,8-9,11-16,18,24,28,37H,6-7,10,17,19-23,33H2,1-2H3,(H,34,38)/t28-/m0/s1
InChIKey
GQOPCFAFZYELPN-NDEPHWFRSA-N
Compound name
3-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-1-(1,3-benzodioxol-5-ylmethyl)-1-benzylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

610.28253 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 611.28981 248.0
[M+Na]+ 633.27175 245.1
[M-H]- 609.27525 257.9
[M+NH4]+ 628.31635 248.3
[M+K]+ 649.24569 245.7
[M+H-H2O]+ 593.27979 237.9
[M+HCOO]- 655.28073 259.7
[M+CH3COO]- 669.29638 271.3
[M+Na-2H]- 631.25720 247.0
[M]+ 610.28198 253.5
[M]- 610.28308 253.5
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.