CID 86497

Thymolphthalein monophosphate

Structural Information

Molecular Formula
C28H31O7P
SMILES
CC1=CC(=C(C=C1C2(C3=CC=CC=C3C(=O)O2)C4=CC(=C(C=C4C)OP(=O)(O)O)C(C)C)C(C)C)O
InChI
InChI=1S/C28H31O7P/c1-15(2)20-13-23(17(5)11-25(20)29)28(22-10-8-7-9-19(22)27(30)34-28)24-14-21(16(3)4)26(12-18(24)6)35-36(31,32)33/h7-16,29H,1-6H3,(H2,31,32,33)
InChIKey
JWBPMLSZYOGYFD-UHFFFAOYSA-N
Compound name
[4-[1-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-3-oxo-2-benzofuran-1-yl]-5-methyl-2-propan-2-ylphenyl] dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

7
References

207
Patents

510.18073 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 511.18801 223.0
[M+Na]+ 533.16995 229.2
[M-H]- 509.17345 230.2
[M+NH4]+ 528.21455 231.4
[M+K]+ 549.14389 227.8
[M+H-H2O]+ 493.17799 213.7
[M+HCOO]- 555.17893 239.7
[M+CH3COO]- 569.19458 243.3
[M+Na-2H]- 531.15540 217.4
[M]+ 510.18018 228.4
[M]- 510.18128 228.4
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

No patent data available for this compound.