CID 481325

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

Structural Information

Molecular Formula
C32H42N2O5S
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=C(C=C4)OC
InChI
InChI=1S/C32H42N2O5S/c1-23(2)21-34(40(37,38)29-15-13-28(39-3)14-16-29)22-27(35)18-25(17-24-9-5-4-6-10-24)20-33-31-19-26-11-7-8-12-30(26)32(31)36/h4-16,23,25,27,31-33,35-36H,17-22H2,1-3H3/t25-,27-,31-,32+/m0/s1
InChIKey
XVYGQHHSZHJEPU-OXQCDELMSA-N
Compound name
N-[(2S,4S)-4-benzyl-2-hydroxy-5-[[(1R,2S)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]amino]pentyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

566.28143 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 567.28871 236.2
[M+Na]+ 589.27065 234.8
[M-H]- 565.27415 243.1
[M+NH4]+ 584.31525 240.9
[M+K]+ 605.24459 231.3
[M+H-H2O]+ 549.27869 227.1
[M+HCOO]- 611.27963 245.9
[M+CH3COO]- 625.29528 256.3
[M+Na-2H]- 587.25610 232.7
[M]+ 566.28088 240.1
[M]- 566.28198 240.1
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.