CID 466719

Tert-butyl (5r,6r)-5-benzyl-6-hydroxy-2,4-bis[(4-hydroxyphenyl)methyl]-3-oxo-1,2,4-triazepane-1-carboxylate

Structural Information

Molecular Formula
C30H35N3O6
SMILES
CC(C)(C)OC(=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/C30H35N3O6/c1-30(2,3)39-29(38)33-20-27(36)26(17-21-7-5-4-6-8-21)31(18-22-9-13-24(34)14-10-22)28(37)32(33)19-23-11-15-25(35)16-12-23/h4-16,26-27,34-36H,17-20H2,1-3H3/t26-,27-/m1/s1
InChIKey
RIBKIIGLDWPHJC-KAYWLYCHSA-N
Compound name
tert-butyl (5R,6R)-5-benzyl-6-hydroxy-2,4-bis[(4-hydroxyphenyl)methyl]-3-oxo-1,2,4-triazepane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

533.25256 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 534.25984 233.9
[M+Na]+ 556.24178 236.3
[M-H]- 532.24528 239.6
[M+NH4]+ 551.28638 232.7
[M+K]+ 572.21572 237.2
[M+H-H2O]+ 516.24982 221.5
[M+HCOO]- 578.25076 241.0
[M+CH3COO]- 592.26641 241.4
[M+Na-2H]- 554.22723 229.7
[M]+ 533.25201 230.3
[M]- 533.25311 230.3
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.