PubChemLite - Ps(monome(13,5)/dime(13,5)) (C53H92NO12P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C53H92NO12P/c1-6-8-26-32-45-38-42(3)48(64-45)33-28-22-18-14-10-12-16-20-24-30-36-51(55)61-39-46(40-62-67(59,60)63-41-47(54)53(57)58)65-52(56)37-31-25-21-17-13-11-15-19-23-29-35-50-44(5)43(4)49(66-50)34-27-9-7-2/h38,46-47H,6-37,39-41,54H2,1-5H3,(H,57,58)(H,59,60)

InChIKey

PAJGZNSJFANEJD-UHFFFAOYSA-N

Compound name

2-amino-3-[[2-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]-3-[13-(3-methyl-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]+	966.64302	305.4
[M+Na]+	988.62496	314.9
[M-H]-	964.62846	304.0
[M+NH4]+	983.66956	318.4
[M+K]+	1004.5989	315.4
[M+H-H2O]+	948.63300	302.5
[M+HCOO]-	1010.6339	310.3
[M+CH3COO]-	1024.6496	326.2
[M+Na-2H]-	986.61041	283.1
[M]+	965.63519	309.4
[M]-	965.63629	309.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

966.64302

305.4

[M+Na]+

988.62496

314.9

[M-H]-

964.62846

304.0

[M+NH4]+

983.66956

318.4

[M+K]+

1004.5989

315.4

[M+H-H2O]+

948.63300

302.5

[M+HCOO]-

1010.6339

310.3

[M+CH3COO]-

1024.6496

326.2

[M+Na-2H]-

986.61041

283.1

[M]+

965.63519

309.4

[M]-

965.63629

309.4

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe