CID 11061624

170709-41-8

Structural Information

Molecular Formula
C28H28N2O4S2
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N[C@@H](C2=CC=CC=C2)[C@H](C3=CC=CC=C3)NS(=O)(=O)C4=CC=C(C=C4)C
InChI
InChI=1S/C28H28N2O4S2/c1-21-13-17-25(18-14-21)35(31,32)29-27(23-9-5-3-6-10-23)28(24-11-7-4-8-12-24)30-36(33,34)26-19-15-22(2)16-20-26/h3-20,27-30H,1-2H3/t27-,28-/m0/s1
InChIKey
SJEDVDWSFHJKIZ-NSOVKSMOSA-N
Compound name
4-methyl-N-[(1S,2S)-2-[(4-methylphenyl)sulfonylamino]-1,2-diphenylethyl]benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

520.14905 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 521.15633 221.1
[M+Na]+ 543.13827 224.2
[M-H]- 519.14177 231.4
[M+NH4]+ 538.18287 225.3
[M+K]+ 559.11221 217.0
[M+H-H2O]+ 503.14631 210.5
[M+HCOO]- 565.14725 231.1
[M+CH3COO]- 579.16290 242.9
[M+Na-2H]- 541.12372 225.0
[M]+ 520.14850 222.2
[M]- 520.14960 222.2
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

patents stripe