CID 513794

Lysine sulfonamide 15n

Structural Information

Molecular Formula
C33H44N4O7S
SMILES
CC(C)CN([C@@H](CCCCNC(=O)N(CC1=CC=C(C=C1)OC)CC2=CC3=C(C=C2)OCO3)CO)S(=O)(=O)C4=CC=C(C=C4)N
InChI
InChI=1S/C33H44N4O7S/c1-24(2)19-37(45(40,41)30-14-10-27(34)11-15-30)28(22-38)6-4-5-17-35-33(39)36(20-25-7-12-29(42-3)13-8-25)21-26-9-16-31-32(18-26)44-23-43-31/h7-16,18,24,28,38H,4-6,17,19-23,34H2,1-3H3,(H,35,39)/t28-/m0/s1
InChIKey
YLZXTYZKINQZLV-NDEPHWFRSA-N
Compound name
3-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-1-(1,3-benzodioxol-5-ylmethyl)-1-[(4-methoxyphenyl)methyl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

640.2931 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 641.30038 255.2
[M+Na]+ 663.28232 252.1
[M-H]- 639.28582 265.2
[M+NH4]+ 658.32692 254.3
[M+K]+ 679.25626 253.7
[M+H-H2O]+ 623.29036 244.9
[M+HCOO]- 685.29130 266.6
[M+CH3COO]- 699.30695 277.7
[M+Na-2H]- 661.26777 253.7
[M]+ 640.29255 262.7
[M]- 640.29365 262.7
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.