CID 466713

(5r,6r)-5-benzyl-1-(2-ethylbutanoyl)-6-hydroxy-2,4-bis[(4-hydroxyphenyl)methyl]-1,2,4-triazepan-3-one

Structural Information

Molecular Formula
C31H37N3O5
SMILES
CCC(CC)C(=O)N1C[C@H]([C@H](N(C(=O)N1CC2=CC=C(C=C2)O)CC3=CC=C(C=C3)O)CC4=CC=CC=C4)O
InChI
InChI=1S/C31H37N3O5/c1-3-25(4-2)30(38)33-21-29(37)28(18-22-8-6-5-7-9-22)32(19-23-10-14-26(35)15-11-23)31(39)34(33)20-24-12-16-27(36)17-13-24/h5-17,25,28-29,35-37H,3-4,18-21H2,1-2H3/t28-,29-/m1/s1
InChIKey
GXARDYLMQAKVGB-FQLXRVMXSA-N
Compound name
(5R,6R)-5-benzyl-1-(2-ethylbutanoyl)-6-hydroxy-2,4-bis[(4-hydroxyphenyl)methyl]-1,2,4-triazepan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

531.2733 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 532.28058 233.5
[M+Na]+ 554.26252 235.2
[M-H]- 530.26602 238.7
[M+NH4]+ 549.30712 232.2
[M+K]+ 570.23646 234.7
[M+H-H2O]+ 514.27056 220.7
[M+HCOO]- 576.27150 240.9
[M+CH3COO]- 590.28715 243.4
[M+Na-2H]- 552.24797 226.6
[M]+ 531.27275 229.0
[M]- 531.27385 229.0
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.