CID 454650

2-indolinone 3,3bis(benzylimidme)1ph deriv.

Structural Information

Molecular Formula
C36H31N5O
SMILES
C1=CC=C(C=C1)CN2C=CN=C2CC3(C4=CC=CC=C4N(C3=O)C5=CC=CC=C5)CC6=NC=CN6CC7=CC=CC=C7
InChI
InChI=1S/C36H31N5O/c42-35-36(24-33-37-20-22-39(33)26-28-12-4-1-5-13-28,25-34-38-21-23-40(34)27-29-14-6-2-7-15-29)31-18-10-11-19-32(31)41(35)30-16-8-3-9-17-30/h1-23H,24-27H2
InChIKey
UMDUOOJADBKLTB-UHFFFAOYSA-N
Compound name
3,3-bis[(1-benzylimidazol-2-yl)methyl]-1-phenylindol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

549.25287 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 550.26015 230.8
[M+Na]+ 572.24209 238.2
[M-H]- 548.24559 245.0
[M+NH4]+ 567.28669 235.2
[M+K]+ 588.21603 228.0
[M+H-H2O]+ 532.25013 215.2
[M+HCOO]- 594.25107 247.4
[M+CH3COO]- 608.26672 237.1
[M+Na-2H]- 570.22754 225.6
[M]+ 549.25232 232.4
[M]- 549.25342 232.4
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.