CID 462337

(4r,5s,6s,7r)-1,3-dibenzyl-4,7-bis[(2,5-dimethyl-1h-pyrrol-3-yl)methyl]-5,6-dihydroxy-1,3-diazepan-2-one

Structural Information

Molecular Formula
C33H40N4O3
SMILES
CC1=CC(=C(N1)C)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CC3=CC=CC=C3)CC4=CC=CC=C4)CC5=C(NC(=C5)C)C)O)O
InChI
InChI=1S/C33H40N4O3/c1-21-15-27(23(3)34-21)17-29-31(38)32(39)30(18-28-16-22(2)35-24(28)4)37(20-26-13-9-6-10-14-26)33(40)36(29)19-25-11-7-5-8-12-25/h5-16,29-32,34-35,38-39H,17-20H2,1-4H3/t29-,30-,31+,32+/m1/s1
InChIKey
GHSQWHOUFRNTMK-ZRTHHSRSSA-N
Compound name
(4R,5S,6S,7R)-1,3-dibenzyl-4,7-bis[(2,5-dimethyl-1H-pyrrol-3-yl)methyl]-5,6-dihydroxy-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

540.31006 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 541.31734 240.7
[M+Na]+ 563.29928 245.9
[M-H]- 539.30278 249.1
[M+NH4]+ 558.34388 241.7
[M+K]+ 579.27322 240.9
[M+H-H2O]+ 523.30732 228.3
[M+HCOO]- 585.30826 250.1
[M+CH3COO]- 599.32391 244.7
[M+Na-2H]- 561.28473 229.1
[M]+ 540.30951 236.7
[M]- 540.31061 236.7
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.