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]+ 407.196546 199.3
[M+Na]+ 429.178488 205.1
[M-H]- 405.181994 204.5
[M+NH4]+ 424.223093 210.1
[M+K]+ 445.152428 199.2
[M+H-H2O]+ 389.186530 189.1
[M+HCOO]- 451.187471 213.4
[M+CH3COO]- 465.203121 207.1
[M+Na-2H]- 427.163936 199.1
[M]+ 406.18872142 199.3
[M]- 406.18981858 199.3
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.