CID 3049339

64670-52-6

Structural Information

Molecular Formula
C18H22N2O4
SMILES
CCOC(=O)[C@@H]1[C@H](C2=C(C[C@]1(C)O)NN(C2=O)C)C3=CC=CC=C3
InChI
InChI=1S/C18H22N2O4/c1-4-24-17(22)15-13(11-8-6-5-7-9-11)14-12(10-18(15,2)23)19-20(3)16(14)21/h5-9,13,15,19,23H,4,10H2,1-3H3/t13-,15-,18-/m0/s1
InChIKey
MOWSFNJEZAADQZ-YEWWUXTCSA-N
Compound name
ethyl (4S,5R,6S)-6-hydroxy-2,6-dimethyl-3-oxo-4-phenyl-1,4,5,7-tetrahydroindazole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

330.15796 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.16524 177.3
[M+Na]+ 353.14718 185.9
[M-H]- 329.15068 180.2
[M+NH4]+ 348.19178 192.3
[M+K]+ 369.12112 181.1
[M+H-H2O]+ 313.15522 169.9
[M+HCOO]- 375.15616 192.4
[M+CH3COO]- 389.17181 205.4
[M+Na-2H]- 351.13263 177.5
[M]+ 330.15741 177.8
[M]- 330.15851 177.8
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.