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]+ 303.133926 169.3
[M+Na]+ 325.115868 177.6
[M-H]- 301.119374 170.9
[M+NH4]+ 320.160473 184.5
[M+K]+ 341.089808 172.3
[M+H-H2O]+ 285.123910 162.3
[M+HCOO]- 347.124851 183.6
[M+CH3COO]- 361.140501 195.9
[M+Na-2H]- 323.101316 170.8
[M]+ 302.12610142 167.0
[M]- 302.12719858 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.