CID 3049334

2h-indazole-5-carboxylic acid, 4,5,6,7-tetrahydro-, 3,6-dihydroxy-6-methyl-4-phenyl-, methyl ester, (4-alpha,5-beta,6-alpha)-

Structural Information

Molecular Formula
C16H18N2O4
SMILES
C[C@@]1(CC2=C([C@@H]([C@H]1C(=O)OC)C3=CC=CC=C3)C(=O)NN2)O
InChI
InChI=1S/C16H18N2O4/c1-16(21)8-10-12(14(19)18-17-10)11(13(16)15(20)22-2)9-6-4-3-5-7-9/h3-7,11,13,21H,8H2,1-2H3,(H2,17,18,19)/t11-,13-,16-/m0/s1
InChIKey
VZHOLBOAQIAJJD-RBOXIYTFSA-N
Compound name
methyl (4S,5R,6S)-6-hydroxy-6-methyl-3-oxo-4-phenyl-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

302.12665 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.13393 169.3
[M+Na]+ 325.11587 177.6
[M-H]- 301.11937 170.9
[M+NH4]+ 320.16047 184.5
[M+K]+ 341.08981 172.3
[M+H-H2O]+ 285.12391 162.3
[M+HCOO]- 347.12485 183.6
[M+CH3COO]- 361.14050 195.9
[M+Na-2H]- 323.10132 170.8
[M]+ 302.12610 167.0
[M]- 302.12720 167.0
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.