CID 513787

Lysine sulfonamide 15d

Structural Information

Molecular Formula
C29H40N4O4S2
SMILES
CC(C)CN([C@@H](CCCCNC(=O)N(CC1=CC=CC=C1)CC2=CC=CS2)CO)S(=O)(=O)C3=CC=C(C=C3)N
InChI
InChI=1S/C29H40N4O4S2/c1-23(2)19-33(39(36,37)28-15-13-25(30)14-16-28)26(22-34)11-6-7-17-31-29(35)32(21-27-12-8-18-38-27)20-24-9-4-3-5-10-24/h3-5,8-10,12-16,18,23,26,34H,6-7,11,17,19-22,30H2,1-2H3,(H,31,35)/t26-/m0/s1
InChIKey
BELVCNIPCAQSDE-SANMLTNESA-N
Compound name
3-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-1-benzyl-1-(thiophen-2-ylmethyl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

572.2491 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 573.25638 236.6
[M+Na]+ 595.23832 234.0
[M-H]- 571.24182 243.8
[M+NH4]+ 590.28292 240.5
[M+K]+ 611.21226 229.8
[M+H-H2O]+ 555.24636 226.3
[M+HCOO]- 617.24730 246.7
[M+CH3COO]- 631.26295 260.9
[M+Na-2H]- 593.22377 233.9
[M]+ 572.24855 240.2
[M]- 572.24965 240.2
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.