CID 18977904

172141-29-6

Structural Information

Molecular Formula
C31H31N3O3
SMILES
CCN(CCC(C)C)C1=CC2=C(C=C1)C3(C4=CC=CC=C4C(=O)O3)C5=C(O2)N(N=C5C)C6=CC=CC=C6
InChI
InChI=1S/C31H31N3O3/c1-5-33(18-17-20(2)3)23-15-16-26-27(19-23)36-29-28(21(4)32-34(29)22-11-7-6-8-12-22)31(26)25-14-10-9-13-24(25)30(35)37-31/h6-16,19-20H,5,17-18H2,1-4H3
InChIKey
LECTWQAYSDQHKV-UHFFFAOYSA-N
Compound name
7'-[ethyl(3-methylbutyl)amino]-3'-methyl-1'-phenylspiro[2-benzofuran-3,4'-chromeno[2,3-c]pyrazole]-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

493.23654 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 494.24382 222.7
[M+Na]+ 516.22576 237.7
[M+NH4]+ 511.27036 231.9
[M+K]+ 532.19970 231.0
[M-H]- 492.22926 231.7
[M+Na-2H]- 514.21121 227.6
[M]+ 493.23599 227.8
[M]- 493.23709 227.8
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

patents stripe