PubChemLite - Ps(monome(11,5)/monome(11,5)) (C48H82NO12P)

Structural Information

Molecular Formula

SMILES

CCCCCC1=CC(=C(O1)CCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCCCCCCCCC2=C(C=C(O2)CCCCC)C)C

InChI

InChI=1S/C48H82NO12P/c1-5-7-21-27-40-33-38(3)44(59-40)29-23-17-13-9-11-15-19-25-31-46(50)56-35-42(36-57-62(54,55)58-37-43(49)48(52)53)61-47(51)32-26-20-16-12-10-14-18-24-30-45-39(4)34-41(60-45)28-22-8-6-2/h33-34,42-43H,5-32,35-37,49H2,1-4H3,(H,52,53)(H,54,55)

InChIKey

HNVSBERRWDOXPI-UHFFFAOYSA-N

Compound name

2-amino-3-[2,3-bis[11-(3-methyl-5-pentylfuran-2-yl)undecanoyloxy]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]+	896.56471	289.3
[M+Na]+	918.54665	299.8
[M-H]-	894.55015	289.2
[M+NH4]+	913.59125	302.0
[M+K]+	934.52059	297.8
[M+H-H2O]+	878.55469	287.0
[M+HCOO]-	940.55563	296.0
[M+CH3COO]-	954.57128	312.7
[M+Na-2H]-	916.53210	268.8
[M]+	895.55688	292.3
[M]-	895.55798	292.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

896.56471

289.3

[M+Na]+

918.54665

299.8

[M-H]-

894.55015

289.2

[M+NH4]+

913.59125

302.0

[M+K]+

934.52059

297.8

[M+H-H2O]+

878.55469

287.0

[M+HCOO]-

940.55563

296.0

[M+CH3COO]-

954.57128

312.7

[M+Na-2H]-

916.53210

268.8

[M]+

895.55688

292.3

[M]-

895.55798

292.3

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

Ps(monome(11,5)/monome(11,5))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe