CID 513795

Lysine sulfonamide 15k

Structural Information

Molecular Formula
C32H41N5O8S
SMILES
CC(C)CN([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/C32H41N5O8S/c1-23(2)18-36(46(42,43)29-13-9-26(33)10-14-29)28(21-38)5-3-4-16-34-32(39)35(19-24-6-11-27(12-7-24)37(40)41)20-25-8-15-30-31(17-25)45-22-44-30/h6-15,17,23,28,38H,3-5,16,18-22,33H2,1-2H3,(H,34,39)/t28-/m0/s1
InChIKey
GOKWKRPSLDTITG-NDEPHWFRSA-N
Compound name
3-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)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

0
Patents

655.2676 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 656.27488 252.2
[M+Na]+ 678.25682 246.2
[M-H]- 654.26032 261.7
[M+NH4]+ 673.30142 249.1
[M+K]+ 694.23076 243.8
[M+H-H2O]+ 638.26486 245.8
[M+HCOO]- 700.26580 264.1
[M+CH3COO]- 714.28145 272.6
[M+Na-2H]- 676.24227 255.1
[M]+ 655.26705 255.3
[M]- 655.26815 255.3
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.