CID 462319

(4r,5s,6s,7r)-1,3-dibenzyl-5,6-dihydroxy-4,7-bis(1h-indol-3-ylmethyl)-1,3-diazepan-2-one

Structural Information

Molecular Formula
C37H36N4O3
SMILES
C1=CC=C(C=C1)CN2[C@@H]([C@@H]([C@H]([C@H](N(C2=O)CC3=CC=CC=C3)CC4=CNC5=CC=CC=C54)O)O)CC6=CNC7=CC=CC=C76
InChI
InChI=1S/C37H36N4O3/c42-35-33(19-27-21-38-31-17-9-7-15-29(27)31)40(23-25-11-3-1-4-12-25)37(44)41(24-26-13-5-2-6-14-26)34(36(35)43)20-28-22-39-32-18-10-8-16-30(28)32/h1-18,21-22,33-36,38-39,42-43H,19-20,23-24H2/t33-,34-,35+,36+/m1/s1
InChIKey
UAWPOYVQIDXTLH-NWJWHWDBSA-N
Compound name
(4R,5S,6S,7R)-1,3-dibenzyl-5,6-dihydroxy-4,7-bis(1H-indol-3-ylmethyl)-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

584.27875 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 585.28603 247.6
[M+Na]+ 607.26797 253.3
[M-H]- 583.27147 257.4
[M+NH4]+ 602.31257 247.9
[M+K]+ 623.24191 246.3
[M+H-H2O]+ 567.27601 235.4
[M+HCOO]- 629.27695 256.3
[M+CH3COO]- 643.29260 250.9
[M+Na-2H]- 605.25342 241.3
[M]+ 584.27820 243.0
[M]- 584.27930 243.0
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.