CID 22041996

Schembl730689

Structural Information

Molecular Formula
C30H30O4
SMILES
CC(CCC(C)(C1=CC=C(C=C1)O)C2=CC=C(C=C2)O)(C3=CC=C(C=C3)O)C4=CC=C(C=C4)O
InChI
InChI=1S/C30H30O4/c1-29(21-3-11-25(31)12-4-21,22-5-13-26(32)14-6-22)19-20-30(2,23-7-15-27(33)16-8-23)24-9-17-28(34)18-10-24/h3-18,31-34H,19-20H2,1-2H3
InChIKey
ZAGCVALXKYKLJA-UHFFFAOYSA-N
Compound name
4-[2,5,5-tris(4-hydroxyphenyl)hexan-2-yl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

490
Patents

454.21442 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.22170 212.6
[M+Na]+ 477.20364 216.3
[M-H]- 453.20714 219.6
[M+NH4]+ 472.24824 217.6
[M+K]+ 493.17758 209.5
[M+H-H2O]+ 437.21168 202.5
[M+HCOO]- 499.21262 225.0
[M+CH3COO]- 513.22827 226.5
[M+Na-2H]- 475.18909 214.6
[M]+ 454.21387 210.4
[M]- 454.21497 210.4
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

patents stripe