PubChemLite - Nsc657490 (C31H53O8P)

Structural Information

Molecular Formula

SMILES

CC(C)OP(=O)(CCCCCCCCC/C=C/C1=CC2=C(C=C1)OCCOCCOCCOCCO2)OC(C)C

InChI

InChI=1S/C31H53O8P/c1-27(2)38-40(32,39-28(3)4)25-13-11-9-7-5-6-8-10-12-14-29-15-16-30-31(26-29)37-24-22-35-20-18-33-17-19-34-21-23-36-30/h12,14-16,26-28H,5-11,13,17-25H2,1-4H3/b14-12+

InChIKey

HZYMIPLSFOHNHD-WYMLVPIESA-N

Compound name

17-[(E)-11-di(propan-2-yloxy)phosphorylundec-1-enyl]-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene

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]+	585.35508	255.4
[M+Na]+	607.33702	251.5
[M-H]-	583.34052	256.4
[M+NH4]+	602.38162	249.6
[M+K]+	623.31096	255.5
[M+H-H2O]+	567.34506	248.1
[M+HCOO]-	629.34600	263.8
[M+CH3COO]-	643.36165	249.9
[M+Na-2H]-	605.32247	249.8
[M]+	584.34725	258.5
[M]-	584.34835	258.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

585.35508

255.4

[M+Na]+

607.33702

251.5

[M-H]-

583.34052

256.4

[M+NH4]+

602.38162

249.6

[M+K]+

623.31096

255.5

[M+H-H2O]+

567.34506

248.1

[M+HCOO]-

629.34600

263.8

[M+CH3COO]-

643.36165

249.9

[M+Na-2H]-

605.32247

249.8

[M]+

584.34725

258.5

[M]-

584.34835

258.5

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

Nsc657490

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe