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

Structural Information

Molecular Formula

SMILES

CCCCCC1=C(C(=C(O1)CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCC2=C(C(=C(O2)CCC)C)C)COP(=O)(O)OCC(C(=O)O)N)C)C

InChI

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

InChIKey

OPKZMUSAQBWRQH-UHFFFAOYSA-N

Compound name

2-amino-3-[[2-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]-3-[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]+	840.502176	279.4
[M+Na]+	862.484118	290.2
[M-H]-	838.487624	281.6
[M+NH4]+	857.528723	292.6
[M+K]+	878.458058	287.5
[M+H-H2O]+	822.492160	277.0
[M+HCOO]-	884.493101	287.8
[M+CH3COO]-	898.508751	305.7
[M+Na-2H]-	860.469566	260.2
[M]+	839.49435142	281.8
[M]-	839.49544858	281.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

840.502176

279.4

[M+Na]+

862.484118

290.2

[M-H]-

838.487624

281.6

[M+NH4]+

857.528723

292.6

[M+K]+

878.458058

287.5

[M+H-H2O]+

822.492160

277.0

[M+HCOO]-

884.493101

287.8

[M+CH3COO]-

898.508751

305.7

[M+Na-2H]-

860.469566

260.2

[M]+

839.49435142

281.8

[M]-

839.49544858

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe