CID 462345

(4r,5s,6s,7r)-1,3-bis(cyclopropylmethyl)-5,6-dihydroxy-4,7-bis[(3-hydroxyphenyl)methyl]-1,3-diazepan-2-one

Structural Information

Molecular Formula
C27H34N2O5
SMILES
C1CC1CN2[C@@H]([C@@H]([C@H]([C@H](N(C2=O)CC3CC3)CC4=CC(=CC=C4)O)O)O)CC5=CC(=CC=C5)O
InChI
InChI=1S/C27H34N2O5/c30-21-5-1-3-19(11-21)13-23-25(32)26(33)24(14-20-4-2-6-22(31)12-20)29(16-18-9-10-18)27(34)28(23)15-17-7-8-17/h1-6,11-12,17-18,23-26,30-33H,7-10,13-16H2/t23-,24-,25+,26+/m1/s1
InChIKey
KHIFVRGSAUWJBP-XPGKHFPBSA-N
Compound name
(4R,5S,6S,7R)-1,3-bis(cyclopropylmethyl)-5,6-dihydroxy-4,7-bis[(3-hydroxyphenyl)methyl]-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

466.24677 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.25405 202.6
[M+Na]+ 489.23599 205.4
[M-H]- 465.23949 209.6
[M+NH4]+ 484.28059 197.1
[M+K]+ 505.20993 204.2
[M+H-H2O]+ 449.24403 195.3
[M+HCOO]- 511.24497 211.6
[M+CH3COO]- 525.26062 206.0
[M+Na-2H]- 487.22144 196.9
[M]+ 466.24622 201.5
[M]- 466.24732 201.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.