CID 5251124

(s)-vanol

Structural Information

Molecular Formula
C32H22O2
SMILES
C1=CC=C(C=C1)C2=CC3=CC=CC=C3C(=C2C4=C(C5=CC=CC=C5C=C4C6=CC=CC=C6)O)O
InChI
InChI=1S/C32H22O2/c33-31-25-17-9-7-15-23(25)19-27(21-11-3-1-4-12-21)29(31)30-28(22-13-5-2-6-14-22)20-24-16-8-10-18-26(24)32(30)34/h1-20,33-34H
InChIKey
NDTDVKKGYBULHF-UHFFFAOYSA-N
Compound name
2-(1-hydroxy-3-phenylnaphthalen-2-yl)-3-phenylnaphthalen-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

400
Patents

438.162 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.16928 210.7
[M+Na]+ 461.15122 219.1
[M-H]- 437.15472 222.4
[M+NH4]+ 456.19582 219.4
[M+K]+ 477.12516 209.6
[M+H-H2O]+ 421.15926 198.1
[M+HCOO]- 483.16020 228.1
[M+CH3COO]- 497.17585 218.9
[M+Na-2H]- 459.13667 214.7
[M]+ 438.16145 209.7
[M]- 438.16255 209.7
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