CID 474369

Benzyl-benzyloxy-dihydroxy-(1h-indazol-6-ylmethyl)[?]one

Structural Information

Molecular Formula
C32H34N4O4
SMILES
C1C[C@@]23C[C@H](C1N2C(=O)N([C@@H]([C@@H]([C@@H]3O)O)CC4=CC=CC=C4)CC5=CC6=C(C=C5)C=NN6)OCC7=CC=CC=C7
InChI
InChI=1S/C32H34N4O4/c37-29-27(16-21-7-3-1-4-8-21)35(19-23-11-12-24-18-33-34-25(24)15-23)31(39)36-26-13-14-32(36,30(29)38)17-28(26)40-20-22-9-5-2-6-10-22/h1-12,15,18,26-30,37-38H,13-14,16-17,19-20H2,(H,33,34)/t26?,27-,28-,29+,30+,32+/m1/s1
InChIKey
IGMUHTDFOHNIBI-FEPUREDNSA-N
Compound name
(1S,2R,3S,4R,9R)-4-benzyl-2,3-dihydroxy-5-(1H-indazol-6-ylmethyl)-9-phenylmethoxy-5,7-diazatricyclo[6.2.2.01,7]dodecan-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

538.258 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 539.26528 232.2
[M+Na]+ 561.24722 237.6
[M-H]- 537.25072 241.7
[M+NH4]+ 556.29182 239.1
[M+K]+ 577.22116 231.8
[M+H-H2O]+ 521.25526 220.5
[M+HCOO]- 583.25620 240.6
[M+CH3COO]- 597.27185 236.8
[M+Na-2H]- 559.23267 224.8
[M]+ 538.25745 228.5
[M]- 538.25855 228.5
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.