CID 3049344

1-benzyl-3-benzyloxy-5-carbethoxy-6-hydroxy-6-methyl-4-phenyl-4,5,6,7-tetrahydroindazole

Structural Information

Molecular Formula
C31H32N2O4
SMILES
CCOC(=O)[C@@H]1[C@H](C2=C(C[C@]1(C)O)N(N=C2OCC3=CC=CC=C3)CC4=CC=CC=C4)C5=CC=CC=C5
InChI
InChI=1S/C31H32N2O4/c1-3-36-30(34)28-26(24-17-11-6-12-18-24)27-25(19-31(28,2)35)33(20-22-13-7-4-8-14-22)32-29(27)37-21-23-15-9-5-10-16-23/h4-18,26,28,35H,3,19-21H2,1-2H3/t26-,28-,31-/m0/s1
InChIKey
OQKKRCZHYGADRK-ZBQRRTSWSA-N
Compound name
ethyl (4S,5R,6S)-1-benzyl-6-hydroxy-6-methyl-4-phenyl-3-phenylmethoxy-5,7-dihydro-4H-indazole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

496.2362 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.24348 224.8
[M+Na]+ 519.22542 229.6
[M-H]- 495.22892 233.8
[M+NH4]+ 514.27002 231.8
[M+K]+ 535.19936 223.0
[M+H-H2O]+ 479.23346 211.8
[M+HCOO]- 541.23440 238.7
[M+CH3COO]- 555.25005 231.1
[M+Na-2H]- 517.21087 222.5
[M]+ 496.23565 226.1
[M]- 496.23675 226.1
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.