CID 466722

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

Structural Information

Molecular Formula
C27H29N3O6
SMILES
C1[C@H]([C@H](N(C(=O)N(N1C(=O)CO)CC2=CC=C(C=C2)O)CC3=CC=C(C=C3)O)CC4=CC=CC=C4)O
InChI
InChI=1S/C27H29N3O6/c31-18-26(35)29-17-25(34)24(14-19-4-2-1-3-5-19)28(15-20-6-10-22(32)11-7-20)27(36)30(29)16-21-8-12-23(33)13-9-21/h1-13,24-25,31-34H,14-18H2/t24-,25-/m1/s1
InChIKey
VSGFIKBHECCNGC-JWQCQUIFSA-N
Compound name
(5R,6R)-5-benzyl-6-hydroxy-1-(2-hydroxyacetyl)-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

491.20563 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 492.21291 222.1
[M+Na]+ 514.19485 225.0
[M-H]- 490.19835 226.7
[M+NH4]+ 509.23945 221.7
[M+K]+ 530.16879 224.9
[M+H-H2O]+ 474.20289 209.8
[M+HCOO]- 536.20383 230.4
[M+CH3COO]- 550.21948 232.3
[M+Na-2H]- 512.18030 217.7
[M]+ 491.20508 216.6
[M]- 491.20618 216.6
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.