PubChemLite - Tris(3,6-endoxohexahydrophthalimido)methyl phosphite (C27H30N3O12P)

Structural Information

Molecular Formula

SMILES

C1CC2C3C(C1O2)C(=O)N(C3=O)COP(OCN4C(=O)C5C6CCC(C5C4=O)O6)OCN7C(=O)C8C9CCC(C8C7=O)O9

InChI

InChI=1S/C27H30N3O12P/c31-22-16-10-1-2-11(40-10)17(16)23(32)28(22)7-37-43(38-8-29-24(33)18-12-3-4-13(41-12)19(18)25(29)34)39-9-30-26(35)20-14-5-6-15(42-14)21(20)27(30)36/h10-21H,1-9H2

InChIKey

NOJPBLRJTYHRGK-UHFFFAOYSA-N

Compound name

tris[(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)methyl] phosphite

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]+	620.16402	235.2
[M+Na]+	642.14596	236.4
[M-H]-	618.14946	235.2
[M+NH4]+	637.19056	236.5
[M+K]+	658.11990	260.0
[M+H-H2O]+	602.15400	229.9
[M+HCOO]-	664.15494	237.9
[M+CH3COO]-	678.17059	241.3
[M+Na-2H]-	640.13141	217.1
[M]+	619.15619	225.5
[M]-	619.15729	225.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

620.16402

235.2

[M+Na]+

642.14596

236.4

[M-H]-

618.14946

235.2

[M+NH4]+

637.19056

236.5

[M+K]+

658.11990

260.0

[M+H-H2O]+

602.15400

229.9

[M+HCOO]-

664.15494

237.9

[M+CH3COO]-

678.17059

241.3

[M+Na-2H]-

640.13141

217.1

[M]+

619.15619

225.5

[M]-

619.15729

225.5

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

Tris(3,6-endoxohexahydrophthalimido)methyl phosphite

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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