CID 31316

Thymolphthalein

Structural Information

Molecular Formula
C28H30O4
SMILES
CC1=CC(=C(C=C1C2(C3=CC=CC=C3C(=O)O2)C4=CC(=C(C=C4C)O)C(C)C)C(C)C)O
InChI
InChI=1S/C28H30O4/c1-15(2)20-13-23(17(5)11-25(20)29)28(22-10-8-7-9-19(22)27(31)32-28)24-14-21(16(3)4)26(30)12-18(24)6/h7-16,29-30H,1-6H3
InChIKey
LDKDGDIWEUUXSH-UHFFFAOYSA-N
Compound name
3,3-bis(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-2-benzofuran-1-one
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

74
References

7071
Patents

430.21442 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.22170 206.5
[M+Na]+ 453.20364 215.1
[M-H]- 429.20714 216.4
[M+NH4]+ 448.24824 219.1
[M+K]+ 469.17758 210.8
[M+H-H2O]+ 413.21168 199.2
[M+HCOO]- 475.21262 221.2
[M+CH3COO]- 489.22827 231.8
[M+Na-2H]- 451.18909 202.3
[M]+ 430.21387 210.3
[M]- 430.21497 210.3
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