PubChemLite - 71463-72-4 (C42H39O7PS3)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)O)SC2=C(C=C(C=C2)OP(=O)(OC3=CC(=C(C=C3)SC4=C(C=C(C=C4)O)C)C)OC5=CC(=C(C=C5)SC6=C(C=C(C=C6)O)C)C)C

InChI

InChI=1S/C42H39O7PS3/c1-25-19-31(43)7-13-37(25)51-40-16-10-34(22-28(40)4)47-50(46,48-35-11-17-41(29(5)23-35)52-38-14-8-32(44)20-26(38)2)49-36-12-18-42(30(6)24-36)53-39-15-9-33(45)21-27(39)3/h7-24,43-45H,1-6H3

InChIKey

OSXCWOWONZUQNC-UHFFFAOYSA-N

Compound name

tris[4-(4-hydroxy-2-methylphenyl)sulfanyl-3-methylphenyl] 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]+	783.16683	264.4
[M+Na]+	805.14877	266.5
[M-H]-	781.15227	274.2
[M+NH4]+	800.19337	258.0
[M+K]+	821.12271	259.7
[M+H-H2O]+	765.15681	248.5
[M+HCOO]-	827.15775	269.7
[M+CH3COO]-	841.17340	283.6
[M+Na-2H]-	803.13422	260.0
[M]+	782.15900	269.5
[M]-	782.16010	269.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

783.16683

264.4

[M+Na]+

805.14877

266.5

[M-H]-

781.15227

274.2

[M+NH4]+

800.19337

258.0

[M+K]+

821.12271

259.7

[M+H-H2O]+

765.15681

248.5

[M+HCOO]-

827.15775

269.7

[M+CH3COO]-

841.17340

283.6

[M+Na-2H]-

803.13422

260.0

[M]+

782.15900

269.5

[M]-

782.16010

269.5

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

71463-72-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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