CID 462325

(4r,5s,6s,7r)-1-benzyl-5,6-dihydroxy-3-methyl-4,7-bis[(3-methylsulfanylphenyl)methyl]-1,3-diazepan-2-one; toluene

Structural Information

Molecular Formula
C29H34N2O3S2
SMILES
CN1[C@@H]([C@@H]([C@H]([C@H](N(C1=O)CC2=CC=CC=C2)CC3=CC(=CC=C3)SC)O)O)CC4=CC(=CC=C4)SC
InChI
InChI=1S/C29H34N2O3S2/c1-30-25(17-21-11-7-13-23(15-21)35-2)27(32)28(33)26(18-22-12-8-14-24(16-22)36-3)31(29(30)34)19-20-9-5-4-6-10-20/h4-16,25-28,32-33H,17-19H2,1-3H3/t25-,26-,27+,28+/m1/s1
InChIKey
UDTXBTAOULHYRL-VIJSPRBVSA-N
Compound name
(4R,5S,6S,7R)-1-benzyl-5,6-dihydroxy-3-methyl-4,7-bis[(3-methylsulfanylphenyl)methyl]-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

522.2011 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 523.20838 228.5
[M+Na]+ 545.19032 231.5
[M-H]- 521.19382 235.0
[M+NH4]+ 540.23492 230.7
[M+K]+ 561.16426 228.4
[M+H-H2O]+ 505.19836 218.3
[M+HCOO]- 567.19930 231.0
[M+CH3COO]- 581.21495 232.3
[M+Na-2H]- 543.17577 220.9
[M]+ 522.20055 226.5
[M]- 522.20165 226.5
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.