PubChemLite - Ps(dime(9,3)/dime(9,3)) (C42H70NO12P)

Structural Information

Molecular Formula

SMILES

CCCC1=C(C(=C(O1)CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCCCCCCC2=C(C(=C(O2)CCC)C)C)C)C

InChI

InChI=1S/C42H70NO12P/c1-7-21-36-30(3)32(5)38(54-36)23-17-13-9-11-15-19-25-40(44)50-27-34(28-51-56(48,49)52-29-35(43)42(46)47)53-41(45)26-20-16-12-10-14-18-24-39-33(6)31(4)37(55-39)22-8-2/h34-35H,7-29,43H2,1-6H3,(H,46,47)(H,48,49)

InChIKey

FZEZUFDCZTVFBF-UHFFFAOYSA-N

Compound name

2-amino-3-[2,3-bis[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]propoxy-hydroxyphosphoryl]oxypropanoic acid

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]+	812.47084	273.1
[M+Na]+	834.45278	284.3
[M-H]-	810.45628	276.1
[M+NH4]+	829.49738	286.3
[M+K]+	850.42672	280.8
[M+H-H2O]+	794.46082	270.9
[M+HCOO]-	856.46176	282.3
[M+CH3COO]-	870.47741	300.7
[M+Na-2H]-	832.43823	254.7
[M]+	811.46301	275.2
[M]-	811.46411	275.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

812.47084

273.1

[M+Na]+

834.45278

284.3

[M-H]-

810.45628

276.1

[M+NH4]+

829.49738

286.3

[M+K]+

850.42672

280.8

[M+H-H2O]+

794.46082

270.9

[M+HCOO]-

856.46176

282.3

[M+CH3COO]-

870.47741

300.7

[M+Na-2H]-

832.43823

254.7

[M]+

811.46301

275.2

[M]-

811.46411

275.2

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

Ps(dime(9,3)/dime(9,3))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe