CID 368108

Nsc638441

Structural Information

Molecular Formula
C27H17N3O2
SMILES
C1=CC=C2C(=C1)C=CC3=C2N(C4=C3OC(=O)C5=CC=CC=C54)CC6=NC7=CC=CC=C7N6
InChI
InChI=1S/C27H17N3O2/c31-27-19-10-4-3-9-18(19)25-26(32-27)20-14-13-16-7-1-2-8-17(16)24(20)30(25)15-23-28-21-11-5-6-12-22(21)29-23/h1-14H,15H2,(H,28,29)
InChIKey
WLAJEDLXELFTBF-UHFFFAOYSA-N
Compound name
12-(1H-benzimidazol-2-ylmethyl)-3-oxa-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),5,7,9,14,16,18,20-nonaen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

415.13208 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.13936 197.0
[M+Na]+ 438.12130 211.2
[M-H]- 414.12480 206.2
[M+NH4]+ 433.16590 209.6
[M+K]+ 454.09524 202.3
[M+H-H2O]+ 398.12934 186.5
[M+HCOO]- 460.13028 214.2
[M+CH3COO]- 474.14593 207.6
[M+Na-2H]- 436.10675 202.6
[M]+ 415.13153 203.8
[M]- 415.13263 203.8
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

No patent data available for this compound.