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]+ 423.19145 201.5
[M+Na]+ 445.17339 207.7
[M-H]- 421.17689 205.8
[M+NH4]+ 440.21799 211.1
[M+K]+ 461.14733 201.5
[M+H-H2O]+ 405.18143 192.0
[M+HCOO]- 467.18237 214.3
[M+CH3COO]- 481.19802 219.5
[M+Na-2H]- 443.15884 200.6
[M]+ 422.18362 201.0
[M]- 422.18472 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.