PubChemLite - Ps(dime(13,5)/dime(13,5)) (C54H94NO12P)

Structural Information

Molecular Formula

SMILES

CCCCCC1=C(C(=C(O1)CCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCCCCCCCCCCC2=C(C(=C(O2)CCCCC)C)C)C)C

InChI

InChI=1S/C54H94NO12P/c1-7-9-27-33-48-42(3)44(5)50(66-48)35-29-23-19-15-11-13-17-21-25-31-37-52(56)62-39-46(40-63-68(60,61)64-41-47(55)54(58)59)65-53(57)38-32-26-22-18-14-12-16-20-24-30-36-51-45(6)43(4)49(67-51)34-28-10-8-2/h46-47H,7-41,55H2,1-6H3,(H,58,59)(H,60,61)

InChIKey

FCNURIXTSOPMGD-UHFFFAOYSA-N

Compound name

2-amino-3-[2,3-bis[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]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]+	980.65865	309.5
[M+Na]+	1002.6406	318.7
[M-H]-	978.64409	308.2
[M+NH4]+	997.68519	322.7
[M+K]+	1018.6145	320.1
[M+H-H2O]+	962.64863	306.3
[M+HCOO]-	1024.6496	314.1
[M+CH3COO]-	1038.6652	330.0
[M+Na-2H]-	1000.6260	286.8
[M]+	979.65082	313.8
[M]-	979.65192	313.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

980.65865

309.5

[M+Na]+

1002.6406

318.7

[M-H]-

978.64409

308.2

[M+NH4]+

997.68519

322.7

[M+K]+

1018.6145

320.1

[M+H-H2O]+

962.64863

306.3

[M+HCOO]-

1024.6496

314.1

[M+CH3COO]-

1038.6652

330.0

[M+Na-2H]-

1000.6260

286.8

[M]+

979.65082

313.8

[M]-

979.65192

313.8

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

Ps(dime(13,5)/dime(13,5))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe