PubChemLite - Thymolphthalein monophosphate (C28H31O7P)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	511.18801	219.8
[M+Na]+	533.16995	231.0
[M+NH4]+	528.21455	224.8
[M+K]+	549.14389	227.6
[M-H]-	509.17345	223.3
[M+Na-2H]-	531.15540	223.5
[M]+	510.18018	222.4
[M]-	510.18128	222.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

511.18801

219.8

[M+Na]+

533.16995

231.0

[M+NH4]+

528.21455

224.8

[M+K]+

549.14389

227.6

[M-H]-

509.17345

223.3

[M+Na-2H]-

531.15540

223.5

[M]+

510.18018

222.4

[M]-

510.18128

222.4

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Thymolphthalein monophosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe