CID 6482996

Chembl198734

Structural Information

Molecular Formula
C35H44N4O8
SMILES
COC1=C(C=CC(=C1)CN2[C@@H]([C@@H](CN(N(C2=O)CC3=CC(=C(C=C3)O)OC)C(=O)CCCN4CCOCC4)O)CC5=CC=CC=C5)O
InChI
InChI=1S/C35H44N4O8/c1-45-32-20-26(10-12-29(32)40)22-37-28(19-25-7-4-3-5-8-25)31(42)24-38(34(43)9-6-14-36-15-17-47-18-16-36)39(35(37)44)23-27-11-13-30(41)33(21-27)46-2/h3-5,7-8,10-13,20-21,28,31,40-42H,6,9,14-19,22-24H2,1-2H3/t28-,31-/m1/s1
InChIKey
BLCUBYGXRDHRPY-GRKNLSHJSA-N
Compound name
(5R,6R)-5-benzyl-6-hydroxy-2,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]-1-(4-morpholin-4-ylbutanoyl)-1,2,4-triazepan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

648.3159 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 649.32318 261.5
[M+Na]+ 671.30512 260.7
[M-H]- 647.30862 268.0
[M+NH4]+ 666.34972 252.3
[M+K]+ 687.27906 262.8
[M+H-H2O]+ 631.31316 245.1
[M+HCOO]- 693.31410 263.3
[M+CH3COO]- 707.32975 263.0
[M+Na-2H]- 669.29057 252.6
[M]+ 648.31535 257.6
[M]- 648.31645 257.6
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.