CID 16729969

(4r,5s,6s,7r)-1-[(3-amino-1h-indazol-5-yl)methyl]-4,7-dibenzyl-5,6-dihydroxy-3-[(4-hydroxyphenyl)methyl]-1,3-diazepan-2-one

Structural Information

Molecular Formula
C34H35N5O4
SMILES
C1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CC3=CC=C(C=C3)O)CC4=CC5=C(C=C4)NN=C5N)CC6=CC=CC=C6)O)O
InChI
InChI=1S/C34H35N5O4/c35-33-27-17-25(13-16-28(27)36-37-33)21-39-30(19-23-9-5-2-6-10-23)32(42)31(41)29(18-22-7-3-1-4-8-22)38(34(39)43)20-24-11-14-26(40)15-12-24/h1-17,29-32,40-42H,18-21H2,(H3,35,36,37)/t29-,30-,31+,32+/m1/s1
InChIKey
JOHOVDPZKSWLIH-ZRTHHSRSSA-N
Compound name
(4R,5S,6S,7R)-1-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-5,6-dihydroxy-3-[(4-hydroxyphenyl)methyl]-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

577.2689 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 578.27618 248.5
[M+Na]+ 600.25812 253.0
[M-H]- 576.26162 256.4
[M+NH4]+ 595.30272 245.9
[M+K]+ 616.23206 248.8
[M+H-H2O]+ 560.26616 234.8
[M+HCOO]- 622.26710 256.7
[M+CH3COO]- 636.28275 250.9
[M+Na-2H]- 598.24357 243.0
[M]+ 577.26835 242.3
[M]- 577.26945 242.3
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.