CID 465484

Chembl97836

Structural Information

Molecular Formula
C37H32N4O7
SMILES
C1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CC3=CC4=C(C=C3)NC(=O)C4=O)CC5=CC6=C(C=C5)NC(=O)C6=O)CC7=CC=CC=C7)O)O
InChI
InChI=1S/C37H32N4O7/c42-31-25-15-23(11-13-27(25)38-35(31)46)19-40-29(17-21-7-3-1-4-8-21)33(44)34(45)30(18-22-9-5-2-6-10-22)41(37(40)48)20-24-12-14-28-26(16-24)32(43)36(47)39-28/h1-16,29-30,33-34,44-45H,17-20H2,(H,38,42,46)(H,39,43,47)/t29-,30-,33+,34+/m1/s1
InChIKey
LPLTVUOIANCCLD-LQKJHIRSSA-N
Compound name
5-[[(4R,5S,6S,7R)-4,7-dibenzyl-3-[(2,3-dioxo-1H-indol-5-yl)methyl]-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]methyl]-1H-indole-2,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

644.2271 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 645.23438 261.5
[M+Na]+ 667.21632 265.6
[M-H]- 643.21982 271.1
[M+NH4]+ 662.26092 259.0
[M+K]+ 683.19026 261.8
[M+H-H2O]+ 627.22436 249.5
[M+HCOO]- 689.22530 265.5
[M+CH3COO]- 703.24095 263.1
[M+Na-2H]- 665.20177 250.1
[M]+ 644.22655 255.8
[M]- 644.22765 255.8
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.