CID 16729999

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

Structural Information

Molecular Formula
C30H35N5O4
SMILES
C1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CCCO)CC3=CC4=C(C=C3)NN=C4N)CC5=CC=CC=C5)O)O
InChI
InChI=1S/C30H35N5O4/c31-29-23-16-22(12-13-24(23)32-33-29)19-35-26(18-21-10-5-2-6-11-21)28(38)27(37)25(17-20-8-3-1-4-9-20)34(30(35)39)14-7-15-36/h1-6,8-13,16,25-28,36-38H,7,14-15,17-19H2,(H3,31,32,33)/t25-,26-,27+,28+/m1/s1
InChIKey
AOORQCCPYNJXRA-VIJSPRBVSA-N
Compound name
(4R,5S,6S,7R)-1-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-5,6-dihydroxy-3-(3-hydroxypropyl)-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

529.2689 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 530.27618 235.9
[M+Na]+ 552.25812 240.3
[M-H]- 528.26162 240.9
[M+NH4]+ 547.30272 235.7
[M+K]+ 568.23206 236.6
[M+H-H2O]+ 512.26616 223.0
[M+HCOO]- 574.26710 244.6
[M+CH3COO]- 588.28275 239.1
[M+Na-2H]- 550.24357 231.0
[M]+ 529.26835 230.6
[M]- 529.26945 230.6
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.