CID 3010474

Chembl444084

Structural Information

Molecular Formula
C31H30N4O8S
SMILES
C1[C@H]([C@H](N(C(=O)N(N1S(=O)(=O)C2=CC=CC(=C2)[N+](=O)[O-])CC3=CC=C(C=C3)O)CC4=CC=C(C=C4)O)CC5=CC=CC=C5)O
InChI
InChI=1S/C31H30N4O8S/c36-26-13-9-23(10-14-26)19-32-29(17-22-5-2-1-3-6-22)30(38)21-34(33(31(32)39)20-24-11-15-27(37)16-12-24)44(42,43)28-8-4-7-25(18-28)35(40)41/h1-16,18,29-30,36-38H,17,19-21H2/t29-,30-/m1/s1
InChIKey
XDITYTJJBBMNGP-LOYHVIPDSA-N
Compound name
(5R,6R)-5-benzyl-6-hydroxy-2,4-bis[(4-hydroxyphenyl)methyl]-1-(3-nitrophenyl)sulfonyl-1,2,4-triazepan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

618.1784 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 619.18568 251.0
[M+Na]+ 641.16762 250.5
[M-H]- 617.17112 259.0
[M+NH4]+ 636.21222 244.7
[M+K]+ 657.14156 247.2
[M+H-H2O]+ 601.17566 241.3
[M+HCOO]- 663.17660 255.7
[M+CH3COO]- 677.19225 246.5
[M+Na-2H]- 639.15307 251.3
[M]+ 618.17785 244.8
[M]- 618.17895 244.8
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.