CID 513814

Lysine sulfonamide 18d

Structural Information

Molecular Formula
C34H45FN4O6S
SMILES
CC(C)CCN([C@@H](CCCCNC(=O)N(CC1=CC=C(C=C1)F)CC2=CC3=C(C=C2)OCCO3)CO)S(=O)(=O)C4=CC=C(C=C4)N
InChI
InChI=1S/C34H45FN4O6S/c1-25(2)16-18-39(46(42,43)31-13-11-29(36)12-14-31)30(24-40)5-3-4-17-37-34(41)38(22-26-6-9-28(35)10-7-26)23-27-8-15-32-33(21-27)45-20-19-44-32/h6-15,21,25,30,40H,3-5,16-20,22-24,36H2,1-2H3,(H,37,41)/t30-/m0/s1
InChIKey
RXFPKKNLUVRZTM-PMERELPUSA-N
Compound name
3-[(5S)-5-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-6-hydroxyhexyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[(4-fluorophenyl)methyl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

656.3044 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 657.31168 257.8
[M+Na]+ 679.29362 254.0
[M-H]- 655.29712 265.1
[M+NH4]+ 674.33822 254.2
[M+K]+ 695.26756 254.0
[M+H-H2O]+ 639.30166 244.8
[M+HCOO]- 701.30260 265.4
[M+CH3COO]- 715.31825 281.6
[M+Na-2H]- 677.27907 256.3
[M]+ 656.30385 260.9
[M]- 656.30495 260.9
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.