CID 508271

2-naphthalenecarboxamide, 1,2,3,4-tetrahydro-n-[(1s,2r)-2-hydroxy-3-[[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino]-1-(phenylmethyl)propyl]-

Structural Information

Molecular Formula
C32H40N2O5S
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)C2CCC3=CC=CC=C3C2)O)S(=O)(=O)C4=CC=C(C=C4)OC
InChI
InChI=1S/C32H40N2O5S/c1-23(2)21-34(40(37,38)29-17-15-28(39-3)16-18-29)22-31(35)30(19-24-9-5-4-6-10-24)33-32(36)27-14-13-25-11-7-8-12-26(25)20-27/h4-12,15-18,23,27,30-31,35H,13-14,19-22H2,1-3H3,(H,33,36)/t27?,30-,31+/m0/s1
InChIKey
VDHFCHZMDWOUAE-MFWJYYTKSA-N
Compound name
N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

564.2658 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 565.27308 232.5
[M+Na]+ 587.25502 229.7
[M-H]- 563.25852 239.4
[M+NH4]+ 582.29962 235.3
[M+K]+ 603.22896 226.9
[M+H-H2O]+ 547.26306 221.9
[M+HCOO]- 609.26400 240.5
[M+CH3COO]- 623.27965 257.5
[M+Na-2H]- 585.24047 230.7
[M]+ 564.26525 233.9
[M]- 564.26635 233.9
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.