CID 3049340

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

Structural Information

Molecular Formula
C24H26N2O4
SMILES
CCOC(=O)[C@@H]1[C@H](C2=C(C[C@]1(C)O)NN=C2OCC3=CC=CC=C3)C4=CC=CC=C4
InChI
InChI=1S/C24H26N2O4/c1-3-29-23(27)21-19(17-12-8-5-9-13-17)20-18(14-24(21,2)28)25-26-22(20)30-15-16-10-6-4-7-11-16/h4-13,19,21,28H,3,14-15H2,1-2H3,(H,25,26)/t19-,21-,24-/m0/s1
InChIKey
RBLGRXVFERLUJH-PTLVVNQVSA-N
Compound name
ethyl (4S,5R,6S)-6-hydroxy-6-methyl-4-phenyl-3-phenylmethoxy-1,4,5,7-tetrahydroindazole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

406.18927 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.19655 200.0
[M+Na]+ 429.17849 212.7
[M+NH4]+ 424.22309 207.3
[M+K]+ 445.15243 205.5
[M-H]- 405.18199 203.6
[M+Na-2H]- 427.16394 207.1
[M]+ 406.18872 202.8
[M]- 406.18982 202.8
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.