CID 472510

((3s,2r)-3-{[(dimethylamino)sulfonyl]amino}-2-hydroxy-4-phenylbutyl)(benzo[2,3-c]1,2,5-oxadiazol-4-ylsulfonyl)(2-methylpropyl)amine

Structural Information

Molecular Formula
C22H31N5O6S2
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NS(=O)(=O)N(C)C)O)S(=O)(=O)C2=CC=CC3=NON=C32
InChI
InChI=1S/C22H31N5O6S2/c1-16(2)14-27(34(29,30)21-12-8-11-18-22(21)24-33-23-18)15-20(28)19(25-35(31,32)26(3)4)13-17-9-6-5-7-10-17/h5-12,16,19-20,25,28H,13-15H2,1-4H3/t19-,20+/m0/s1
InChIKey
JTEREKFQBQOOCG-VQTJNVASSA-N
Compound name
N-[(2R,3S)-3-(dimethylsulfamoylamino)-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-2,1,3-benzoxadiazole-4-sulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

525.1716 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 526.17888 219.3
[M+Na]+ 548.16082 221.5
[M-H]- 524.16432 225.2
[M+NH4]+ 543.20542 223.2
[M+K]+ 564.13476 220.9
[M+H-H2O]+ 508.16886 211.1
[M+HCOO]- 570.16980 227.4
[M+CH3COO]- 584.18545 248.9
[M+Na-2H]- 546.14627 224.2
[M]+ 525.17105 228.1
[M]- 525.17215 228.1
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.