CID 5778618

Nsc690751

Structural Information

Molecular Formula
C29H36N2O7
SMILES
CC1CC/C(=C\C2=CC(=C(C(=C2)OC)OC)OC)/C3=NN(C(C13)C4=CC(=C(C(=C4)OC)OC)OC)C(=O)C
InChI
InChI=1S/C29H36N2O7/c1-16-9-10-19(11-18-12-21(33-3)28(37-7)22(13-18)34-4)26-25(16)27(31(30-26)17(2)32)20-14-23(35-5)29(38-8)24(15-20)36-6/h11-16,25,27H,9-10H2,1-8H3/b19-11+
InChIKey
ZPAZFINDELEEPK-YBFXNURJSA-N
Compound name
1-[(7E)-4-methyl-3-(3,4,5-trimethoxyphenyl)-7-[(3,4,5-trimethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

524.25226 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 525.25954 229.4
[M+Na]+ 547.24148 236.0
[M-H]- 523.24498 237.6
[M+NH4]+ 542.28608 235.6
[M+K]+ 563.21542 233.2
[M+H-H2O]+ 507.24952 218.6
[M+HCOO]- 569.25046 243.3
[M+CH3COO]- 583.26611 251.5
[M+Na-2H]- 545.22693 222.0
[M]+ 524.25171 238.6
[M]- 524.25281 238.6
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.