CID 513779

Lysine sulfonamide 15g

Structural Information

Molecular Formula
C31H41FN4O4S
SMILES
CC(C)CN([C@@H](CCCCNC(=O)N(CC1=CC=CC=C1)CC2=CC=C(C=C2)F)CO)S(=O)(=O)C3=CC=C(C=C3)N
InChI
InChI=1S/C31H41FN4O4S/c1-24(2)20-36(41(39,40)30-17-15-28(33)16-18-30)29(23-37)10-6-7-19-34-31(38)35(21-25-8-4-3-5-9-25)22-26-11-13-27(32)14-12-26/h3-5,8-9,11-18,24,29,37H,6-7,10,19-23,33H2,1-2H3,(H,34,38)/t29-/m0/s1
InChIKey
GIKRNNJJZKPFLJ-LJAQVGFWSA-N
Compound name
3-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-1-benzyl-1-[(4-fluorophenyl)methyl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

584.28326 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 585.29054 240.5
[M+Na]+ 607.27248 238.1
[M-H]- 583.27598 246.8
[M+NH4]+ 602.31708 241.8
[M+K]+ 623.24642 234.5
[M+H-H2O]+ 567.28052 227.7
[M+HCOO]- 629.28146 253.5
[M+CH3COO]- 643.29711 267.8
[M+Na-2H]- 605.25793 237.3
[M]+ 584.28271 242.4
[M]- 584.28381 242.4
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.