CID 513804

Lysine sulfonamide 15f

Structural Information

Molecular Formula
C31H40F2N4O4S
SMILES
CC(C)CN([C@@H](CCCCNC(=O)N(CC1=CC=CC=C1)CC2=C(C=C(C=C2)F)F)CO)S(=O)(=O)C3=CC=C(C=C3)N
InChI
InChI=1S/C31H40F2N4O4S/c1-23(2)19-37(42(40,41)29-15-13-27(34)14-16-29)28(22-38)10-6-7-17-35-31(39)36(20-24-8-4-3-5-9-24)21-25-11-12-26(32)18-30(25)33/h3-5,8-9,11-16,18,23,28,38H,6-7,10,17,19-22,34H2,1-2H3,(H,35,39)/t28-/m0/s1
InChIKey
ZKWKOYXTTRVTSM-NDEPHWFRSA-N
Compound name
3-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-1-benzyl-1-[(2,4-difluorophenyl)methyl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

602.2738 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 603.28108 243.9
[M+Na]+ 625.26302 242.3
[M-H]- 601.26652 249.0
[M+NH4]+ 620.30762 244.6
[M+K]+ 641.23696 238.4
[M+H-H2O]+ 585.27106 230.2
[M+HCOO]- 647.27200 255.7
[M+CH3COO]- 661.28765 271.6
[M+Na-2H]- 623.24847 239.4
[M]+ 602.27325 245.1
[M]- 602.27435 245.1
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.