CID 513792

Lysine sulfonamide 15j

Structural Information

Molecular Formula
C30H40N4O6S2
SMILES
CC(C)CN([C@@H](CCCCNC(=O)N(CC1=CC2=C(C=C1)OCO2)CC3=CSC=C3)CO)S(=O)(=O)C4=CC=C(C=C4)N
InChI
InChI=1S/C30H40N4O6S2/c1-22(2)16-34(42(37,38)27-9-7-25(31)8-10-27)26(19-35)5-3-4-13-32-30(36)33(18-24-12-14-41-20-24)17-23-6-11-28-29(15-23)40-21-39-28/h6-12,14-15,20,22,26,35H,3-5,13,16-19,21,31H2,1-2H3,(H,32,36)/t26-/m0/s1
InChIKey
CULKWWDNMBXCFU-SANMLTNESA-N
Compound name
3-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-1-(1,3-benzodioxol-5-ylmethyl)-1-(thiophen-3-ylmethyl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

616.23895 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 617.24623 246.5
[M+Na]+ 639.22817 244.5
[M-H]- 615.23167 256.5
[M+NH4]+ 634.27277 249.2
[M+K]+ 655.20211 244.6
[M+H-H2O]+ 599.23621 239.4
[M+HCOO]- 661.23715 254.9
[M+CH3COO]- 675.25280 268.0
[M+Na-2H]- 637.21362 245.4
[M]+ 616.23840 253.5
[M]- 616.23950 253.5
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.