CID 122688582

Vk-2019

Structural Information

Molecular Formula
C29H25NO4
SMILES
C1COCCC1OCC2=CC=C(C=C2)C#CC3=C(C(=CC=C3)C(=O)O)C4=CC5=C(C=C4)C=CN5
InChI
InChI=1S/C29H25NO4/c31-29(32)26-3-1-2-23(28(26)24-11-10-22-12-15-30-27(22)18-24)9-8-20-4-6-21(7-5-20)19-34-25-13-16-33-17-14-25/h1-7,10-12,15,18,25,30H,13-14,16-17,19H2,(H,31,32)
InChIKey
VUJZFNSWCNSGDV-UHFFFAOYSA-N
Compound name
2-(1H-indol-6-yl)-3-[2-[4-(oxan-4-yloxymethyl)phenyl]ethynyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

451.17834 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.18562 215.2
[M+Na]+ 474.16756 223.3
[M-H]- 450.17106 220.4
[M+NH4]+ 469.21216 220.1
[M+K]+ 490.14150 211.7
[M+H-H2O]+ 434.17560 198.4
[M+HCOO]- 496.17654 223.6
[M+CH3COO]- 510.19219 220.0
[M+Na-2H]- 472.15301 211.8
[M]+ 451.17779 207.1
[M]- 451.17889 207.1
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