CID 466712

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

Structural Information

Molecular Formula
C30H35N3O5
SMILES
CCCCC(=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/C30H35N3O5/c1-2-3-9-29(37)32-21-28(36)27(18-22-7-5-4-6-8-22)31(19-23-10-14-25(34)15-11-23)30(38)33(32)20-24-12-16-26(35)17-13-24/h4-8,10-17,27-28,34-36H,2-3,9,18-21H2,1H3/t27-,28-/m1/s1
InChIKey
QCQHACDNOFSNIO-VSGBNLITSA-N
Compound name
(5R,6R)-5-benzyl-6-hydroxy-2,4-bis[(4-hydroxyphenyl)methyl]-1-pentanoyl-1,2,4-triazepan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

517.2577 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 518.26498 231.3
[M+Na]+ 540.24692 233.6
[M-H]- 516.25042 236.5
[M+NH4]+ 535.29152 230.6
[M+K]+ 556.22086 232.5
[M+H-H2O]+ 500.25496 218.3
[M+HCOO]- 562.25590 239.8
[M+CH3COO]- 576.27155 239.9
[M+Na-2H]- 538.23237 225.6
[M]+ 517.25715 226.9
[M]- 517.25825 226.9
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.