CID 3049333

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

Structural Information

Molecular Formula
C24H26N2O5
SMILES
CCOC(=O)[C@@H]1[C@H](C2=C(C[C@]1(C)O)NNC2=O)C3=CC=C(C=C3)OCC4=CC=CC=C4
InChI
InChI=1S/C24H26N2O5/c1-3-30-23(28)21-19(20-18(13-24(21,2)29)25-26-22(20)27)16-9-11-17(12-10-16)31-14-15-7-5-4-6-8-15/h4-12,19,21,29H,3,13-14H2,1-2H3,(H2,25,26,27)/t19-,21-,24-/m0/s1
InChIKey
JCZKNGGRZKGFFJ-PTLVVNQVSA-N
Compound name
ethyl (4S,5R,6S)-6-hydroxy-6-methyl-3-oxo-4-(4-phenylmethoxyphenyl)-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

422.18417 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.191446 201.5
[M+Na]+ 445.173388 207.7
[M-H]- 421.176894 205.8
[M+NH4]+ 440.217993 211.1
[M+K]+ 461.147328 201.5
[M+H-H2O]+ 405.181430 192.0
[M+HCOO]- 467.182371 214.3
[M+CH3COO]- 481.198021 219.5
[M+Na-2H]- 443.158836 200.6
[M]+ 422.18362142 201.0
[M]- 422.18471858 201.0
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.