CID 3010476

Chembl184894

Structural Information

Molecular Formula
C32H33N3O7S
SMILES
COC1=CC=C(C=C1)S(=O)(=O)N2C[C@H]([C@H](N(C(=O)N2CC3=CC=C(C=C3)O)CC4=CC=C(C=C4)O)CC5=CC=CC=C5)O
InChI
InChI=1S/C32H33N3O7S/c1-42-28-15-17-29(18-16-28)43(40,41)35-22-31(38)30(19-23-5-3-2-4-6-23)33(20-24-7-11-26(36)12-8-24)32(39)34(35)21-25-9-13-27(37)14-10-25/h2-18,30-31,36-38H,19-22H2,1H3/t30-,31-/m1/s1
InChIKey
PGFLJPIQPWFGNU-FIRIVFDPSA-N
Compound name
(5R,6R)-5-benzyl-6-hydroxy-2,4-bis[(4-hydroxyphenyl)methyl]-1-(4-methoxyphenyl)sulfonyl-1,2,4-triazepan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

603.2039 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 604.21118 249.6
[M+Na]+ 626.19312 252.0
[M-H]- 602.19662 257.6
[M+NH4]+ 621.23772 245.3
[M+K]+ 642.16706 252.0
[M+H-H2O]+ 586.20116 236.6
[M+HCOO]- 648.20210 253.7
[M+CH3COO]- 662.21775 251.8
[M+Na-2H]- 624.17857 245.7
[M]+ 603.20335 247.3
[M]- 603.20445 247.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.