CID 466710

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

Structural Information

Molecular Formula
C29H33N3O5
SMILES
CCCC(=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/C29H33N3O5/c1-2-6-28(36)31-20-27(35)26(17-21-7-4-3-5-8-21)30(18-22-9-13-24(33)14-10-22)29(37)32(31)19-23-11-15-25(34)16-12-23/h3-5,7-16,26-27,33-35H,2,6,17-20H2,1H3/t26-,27-/m1/s1
InChIKey
DCJHJBCTLFJIOT-KAYWLYCHSA-N
Compound name
(5R,6R)-5-benzyl-1-butanoyl-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

503.24203 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 504.24931 227.4
[M+Na]+ 526.23125 230.2
[M-H]- 502.23475 232.8
[M+NH4]+ 521.27585 227.2
[M+K]+ 542.20519 229.2
[M+H-H2O]+ 486.23929 214.6
[M+HCOO]- 548.24023 236.2
[M+CH3COO]- 562.25588 237.2
[M+Na-2H]- 524.21670 222.2
[M]+ 503.24148 222.7
[M]- 503.24258 222.7
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.