CID 481386

{5-[((2s,1r)-1-hydroxyindan-2-yl)amino](4s,2r)-2-hydroxy-4-benzylpentyl}(2-methylpropyl)(phenylsulfonyl)amine

Structural Information

Molecular Formula
C31H40N2O4S
SMILES
CC(C)CN(C[C@@H](C[C@H](CC1=CC=CC=C1)CN[C@H]2CC3=CC=CC=C3[C@H]2O)O)S(=O)(=O)C4=CC=CC=C4
InChI
InChI=1S/C31H40N2O4S/c1-23(2)21-33(38(36,37)28-14-7-4-8-15-28)22-27(34)18-25(17-24-11-5-3-6-12-24)20-32-30-19-26-13-9-10-16-29(26)31(30)35/h3-16,23,25,27,30-32,34-35H,17-22H2,1-2H3/t25-,27+,30-,31+/m0/s1
InChIKey
XTVBKICSRFIUQT-CJPRIAMBSA-N
Compound name
N-[(2R,4S)-4-benzyl-2-hydroxy-5-[[(1R,2S)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]amino]pentyl]-N-(2-methylpropyl)benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

536.2709 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 537.27818 229.1
[M+Na]+ 559.26012 227.8
[M-H]- 535.26362 235.9
[M+NH4]+ 554.30472 234.9
[M+K]+ 575.23406 223.4
[M+H-H2O]+ 519.26816 220.2
[M+HCOO]- 581.26910 239.0
[M+CH3COO]- 595.28475 250.1
[M+Na-2H]- 557.24557 226.2
[M]+ 536.27035 230.9
[M]- 536.27145 230.9
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.