CID 441046

Xv638

Structural Information

Molecular Formula
C41H38N6O5S2
SMILES
C1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CC3=CC(=CC=C3)C(=O)NC4=NC=CS4)CC5=CC(=CC=C5)C(=O)NC6=NC=CS6)CC7=CC=CC=C7)O)O
InChI
InChI=1S/C41H38N6O5S2/c48-35-33(23-27-9-3-1-4-10-27)46(25-29-13-7-15-31(21-29)37(50)44-39-42-17-19-53-39)41(52)47(34(36(35)49)24-28-11-5-2-6-12-28)26-30-14-8-16-32(22-30)38(51)45-40-43-18-20-54-40/h1-22,33-36,48-49H,23-26H2,(H,42,44,50)(H,43,45,51)/t33-,34-,35+,36+/m1/s1
InChIKey
JDALSSGOBMTZEP-NWJWHWDBSA-N
Compound name
3-[[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-2-oxo-3-[[3-(1,3-thiazol-2-ylcarbamoyl)phenyl]methyl]-1,3-diazepan-1-yl]methyl]-N-(1,3-thiazol-2-yl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

0
Patents

758.2345 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 759.24178 272.6
[M+Na]+ 781.22372 273.6
[M-H]- 757.22722 286.9
[M+NH4]+ 776.26832 265.6
[M+K]+ 797.19766 271.7
[M+H-H2O]+ 741.23176 261.7
[M+HCOO]- 803.23270 277.2
[M+CH3COO]- 817.24835 273.2
[M+Na-2H]- 779.20917 265.7
[M]+ 758.23395 270.9
[M]- 758.23505 270.9
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.