CID 3010469

Chembl183451

Structural Information

Molecular Formula
C31H31N3O6S
SMILES
C1[C@H]([C@H](N(C(=O)N(N1S(=O)(=O)C2=CC=CC=C2)CC3=CC=C(C=C3)O)CC4=CC=C(C=C4)O)CC5=CC=CC=C5)O
InChI
InChI=1S/C31H31N3O6S/c35-26-15-11-24(12-16-26)20-32-29(19-23-7-3-1-4-8-23)30(37)22-34(41(39,40)28-9-5-2-6-10-28)33(31(32)38)21-25-13-17-27(36)18-14-25/h1-18,29-30,35-37H,19-22H2/t29-,30-/m1/s1
InChIKey
YXDNBDGRWPPLNE-LOYHVIPDSA-N
Compound name
(5R,6R)-1-(benzenesulfonyl)-5-benzyl-6-hydroxy-2,4-bis[(4-hydroxyphenyl)methyl]-1,2,4-triazepan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

573.19336 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 574.20064 243.3
[M+Na]+ 596.18258 246.0
[M-H]- 572.18608 251.1
[M+NH4]+ 591.22718 240.1
[M+K]+ 612.15652 244.8
[M+H-H2O]+ 556.19062 230.6
[M+HCOO]- 618.19156 247.7
[M+CH3COO]- 632.20721 245.8
[M+Na-2H]- 594.16803 240.0
[M]+ 573.19281 239.1
[M]- 573.19391 239.1
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.