CID 513800

Lysine sulfonamide 16k

Structural Information

Molecular Formula
C33H43N5O8S
SMILES
CC(C)CCN([C@@H](CCCCNC(=O)N(CC1=CC=C(C=C1)[N+](=O)[O-])CC2=CC3=C(C=C2)OCO3)CO)S(=O)(=O)C4=CC=C(C=C4)N
InChI
InChI=1S/C33H43N5O8S/c1-24(2)16-18-37(47(43,44)30-13-9-27(34)10-14-30)29(22-39)5-3-4-17-35-33(40)36(20-25-6-11-28(12-7-25)38(41)42)21-26-8-15-31-32(19-26)46-23-45-31/h6-15,19,24,29,39H,3-5,16-18,20-23,34H2,1-2H3,(H,35,40)/t29-/m0/s1
InChIKey
FKDHOENKKMWEMD-LJAQVGFWSA-N
Compound name
3-[(5S)-5-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-6-hydroxyhexyl]-1-(1,3-benzodioxol-5-ylmethyl)-1-[(4-nitrophenyl)methyl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

669.28326 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 670.29054 256.4
[M+Na]+ 692.27248 249.9
[M-H]- 668.27598 265.6
[M+NH4]+ 687.31708 252.7
[M+K]+ 708.24642 247.3
[M+H-H2O]+ 652.28052 249.7
[M+HCOO]- 714.28146 267.9
[M+CH3COO]- 728.29711 275.3
[M+Na-2H]- 690.25793 258.8
[M]+ 669.28271 259.7
[M]- 669.28381 259.7
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.