CID 30190

1,1,6,6-tetraphenylhexa-2,4-diyne-1,6-diol

Structural Information

Molecular Formula
C30H22O2
SMILES
C1=CC=C(C=C1)C(C#CC#CC(C2=CC=CC=C2)(C3=CC=CC=C3)O)(C4=CC=CC=C4)O
InChI
InChI=1S/C30H22O2/c31-29(25-15-5-1-6-16-25,26-17-7-2-8-18-26)23-13-14-24-30(32,27-19-9-3-10-20-27)28-21-11-4-12-22-28/h1-12,15-22,31-32H
InChIKey
WXTPRAZNOXQAFY-UHFFFAOYSA-N
Compound name
1,1,6,6-tetraphenylhexa-2,4-diyne-1,6-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

229
Patents

414.162 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.16928 223.4
[M+Na]+ 437.15122 232.0
[M-H]- 413.15472 225.6
[M+NH4]+ 432.19582 227.3
[M+K]+ 453.12516 218.3
[M+H-H2O]+ 397.15926 206.2
[M+HCOO]- 459.16020 226.8
[M+CH3COO]- 473.17585 224.7
[M+Na-2H]- 435.13667 221.2
[M]+ 414.16145 210.6
[M]- 414.16255 210.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe