PubChemLite - Ecp-cdv (C31H60N3O7P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCOCCCOP(=O)(CO[C@@H](CN1C=CC(=NC1=O)N)CO)O

InChI

InChI=1S/C31H60N3O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-39-24-20-25-41-42(37,38)28-40-29(27-35)26-34-22-21-30(32)33-31(34)36/h21-22,29,35H,2-20,23-28H2,1H3,(H,37,38)(H2,32,33,36)/t29-/m0/s1

InChIKey

RPKIYDSXJHYYKP-LJAQVGFWSA-N

Compound name

[(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-(3-icosoxypropoxy)phosphinic 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]+	618.42418	238.4
[M+Na]+	640.40612	244.6
[M-H]-	616.40962	229.9
[M+NH4]+	635.45072	238.4
[M+K]+	656.38006	237.7
[M+H-H2O]+	600.41416	229.3
[M+HCOO]-	662.41510	249.9
[M+CH3COO]-	676.43075	264.1
[M+Na-2H]-	638.39157	220.7
[M]+	617.41635	233.6
[M]-	617.41745	233.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

618.42418

238.4

[M+Na]+

640.40612

244.6

[M-H]-

616.40962

229.9

[M+NH4]+

635.45072

238.4

[M+K]+

656.38006

237.7

[M+H-H2O]+

600.41416

229.3

[M+HCOO]-

662.41510

249.9

[M+CH3COO]-

676.43075

264.1

[M+Na-2H]-

638.39157

220.7

[M]+

617.41635

233.6

[M]-

617.41745

233.6

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

Ecp-cdv

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe