CID 16730004

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

Structural Information

Molecular Formula
C31H37N5O4
SMILES
C1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CCCCO)CC3=CC4=C(C=C3)NN=C4N)CC5=CC=CC=C5)O)O
InChI
InChI=1S/C31H37N5O4/c32-30-24-17-23(13-14-25(24)33-34-30)20-36-27(19-22-11-5-2-6-12-22)29(39)28(38)26(18-21-9-3-1-4-10-21)35(31(36)40)15-7-8-16-37/h1-6,9-14,17,26-29,37-39H,7-8,15-16,18-20H2,(H3,32,33,34)/t26-,27-,28+,29+/m1/s1
InChIKey
FHZSFVSTJMKHMX-GKQHHHCTSA-N
Compound name
(4R,5S,6S,7R)-1-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-5,6-dihydroxy-3-(4-hydroxybutyl)-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

543.28455 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 544.29183 239.6
[M+Na]+ 566.27377 243.5
[M-H]- 542.27727 244.4
[M+NH4]+ 561.31837 238.8
[M+K]+ 582.24771 239.7
[M+H-H2O]+ 526.28181 226.5
[M+HCOO]- 588.28275 248.0
[M+CH3COO]- 602.29840 242.4
[M+Na-2H]- 564.25922 234.2
[M]+ 543.28400 234.5
[M]- 543.28510 234.5
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.