PubChemLite - Nsc650983 (C34H32IO9P)

Structural Information

Molecular Formula

SMILES

CC1C(C(C(C(O1)OP(=O)(OCC2=CC=CC=C2)OCC3=CC=CC=C3)OC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5)I

InChI

InChI=1S/C34H32IO9P/c1-24-29(35)30(42-32(36)27-18-10-4-11-19-27)31(43-33(37)28-20-12-5-13-21-28)34(41-24)44-45(38,39-22-25-14-6-2-7-15-25)40-23-26-16-8-3-9-17-26/h2-21,24,29-31,34H,22-23H2,1H3

InChIKey

DJBHCAQXADHLMR-UHFFFAOYSA-N

Compound name

[3-benzoyloxy-2-bis(phenylmethoxy)phosphoryloxy-5-iodo-6-methyloxan-4-yl] benzoate

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]+	743.09018	265.1
[M+Na]+	765.07212	256.8
[M-H]-	741.07562	268.9
[M+NH4]+	760.11672	257.9
[M+K]+	781.04606	262.8
[M+H-H2O]+	725.08016	244.1
[M+HCOO]-	787.08110	277.2
[M+CH3COO]-	801.09675	265.4
[M+Na-2H]-	763.05757	248.7
[M]+	742.08235	264.4
[M]-	742.08345	264.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

743.09018

265.1

[M+Na]+

765.07212

256.8

[M-H]-

741.07562

268.9

[M+NH4]+

760.11672

257.9

[M+K]+

781.04606

262.8

[M+H-H2O]+

725.08016

244.1

[M+HCOO]-

787.08110

277.2

[M+CH3COO]-

801.09675

265.4

[M+Na-2H]-

763.05757

248.7

[M]+

742.08235

264.4

[M]-

742.08345

264.4

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

Nsc650983

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe