PubChemLite - Ps(dime(9,5)/dime(9,3)) (C44H74NO12P)

Structural Information

Molecular Formula

SMILES

CCCCCC1=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/C44H74NO12P/c1-7-9-18-24-39-34(5)35(6)41(57-39)26-20-14-10-12-16-21-27-42(46)52-29-36(30-53-58(50,51)54-31-37(45)44(48)49)55-43(47)28-22-17-13-11-15-19-25-40-33(4)32(3)38(56-40)23-8-2/h36-37H,7-31,45H2,1-6H3,(H,48,49)(H,50,51)

InChIKey

AVEBVDPJOUZBJB-UHFFFAOYSA-N

Compound name

2-amino-3-[[3-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]-2-[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]+	840.50218	279.4
[M+Na]+	862.48412	290.2
[M-H]-	838.48762	281.6
[M+NH4]+	857.52872	292.6
[M+K]+	878.45806	287.5
[M+H-H2O]+	822.49216	277.0
[M+HCOO]-	884.49310	287.8
[M+CH3COO]-	898.50875	305.7
[M+Na-2H]-	860.46957	260.2
[M]+	839.49435	281.8
[M]-	839.49545	281.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

840.50218

279.4

[M+Na]+

862.48412

290.2

[M-H]-

838.48762

281.6

[M+NH4]+

857.52872

292.6

[M+K]+

878.45806

287.5

[M+H-H2O]+

822.49216

277.0

[M+HCOO]-

884.49310

287.8

[M+CH3COO]-

898.50875

305.7

[M+Na-2H]-

860.46957

260.2

[M]+

839.49435

281.8

[M]-

839.49545

281.8

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

Ps(dime(9,5)/dime(9,3))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe