CID 3010643

Chembl185574

Structural Information

Molecular Formula
C27H26N2O6
SMILES
COC1=CC(=CC(=C1OC)OC)[C@H]2[C@@H]([C@@]3(CCN=N3)C(=O)C4=C2C5=CC=CC=C5C=C4)C(=O)OC
InChI
InChI=1S/C27H26N2O6/c1-32-19-13-16(14-20(33-2)24(19)34-3)21-22-17-8-6-5-7-15(17)9-10-18(22)25(30)27(11-12-28-29-27)23(21)26(31)35-4/h5-10,13-14,21,23H,11-12H2,1-4H3/t21-,23-,27+/m1/s1
InChIKey
KSEGDMUIFCTGKC-CIXCFARBSA-N
Compound name
methyl (2S,3S,4R)-1-oxo-4-(3,4,5-trimethoxyphenyl)spiro[3,4-dihydrophenanthrene-2,5'-3,4-dihydropyrazole]-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

474.17908 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.18636 215.2
[M+Na]+ 497.16830 223.3
[M-H]- 473.17180 223.3
[M+NH4]+ 492.21290 226.0
[M+K]+ 513.14224 219.2
[M+H-H2O]+ 457.17634 203.7
[M+HCOO]- 519.17728 229.2
[M+CH3COO]- 533.19293 223.4
[M+Na-2H]- 495.15375 214.7
[M]+ 474.17853 220.7
[M]- 474.17963 220.7
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.