CID 513798

Lysine sulfonamide 16i

Structural Information

Molecular Formula
C31H42N4O6S2
SMILES
CC(C)CCN([C@@H](CCCCNC(=O)N(CC1=CC2=C(C=C1)OCO2)CC3=CC=CS3)CO)S(=O)(=O)C4=CC=C(C=C4)N
InChI
InChI=1S/C31H42N4O6S2/c1-23(2)14-16-35(43(38,39)28-11-9-25(32)10-12-28)26(21-36)6-3-4-15-33-31(37)34(20-27-7-5-17-42-27)19-24-8-13-29-30(18-24)41-22-40-29/h5,7-13,17-18,23,26,36H,3-4,6,14-16,19-22,32H2,1-2H3,(H,33,37)/t26-/m0/s1
InChIKey
PMHSZNVAWHOHMK-SANMLTNESA-N
Compound name
3-[(5S)-5-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-6-hydroxyhexyl]-1-(1,3-benzodioxol-5-ylmethyl)-1-(thiophen-2-ylmethyl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

630.2546 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 631.26188 250.3
[M+Na]+ 653.24382 247.8
[M-H]- 629.24732 260.1
[M+NH4]+ 648.28842 252.4
[M+K]+ 669.21776 247.8
[M+H-H2O]+ 613.25186 243.0
[M+HCOO]- 675.25280 258.4
[M+CH3COO]- 689.26845 270.6
[M+Na-2H]- 651.22927 248.8
[M]+ 630.25405 257.6
[M]- 630.25515 257.6
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.