PubChemLite - Cgp 56999a (C19H30NO5P)

Structural Information

Molecular Formula

SMILES

C[C@H](C1=CC(=CC=C1)C(=O)O)NC[C@@H](CP(=O)(CC2CCCCC2)O)O

InChI

InChI=1S/C19H30NO5P/c1-14(16-8-5-9-17(10-16)19(22)23)20-11-18(21)13-26(24,25)12-15-6-3-2-4-7-15/h5,8-10,14-15,18,20-21H,2-4,6-7,11-13H2,1H3,(H,22,23)(H,24,25)/t14-,18+/m1/s1

InChIKey

JCFULPDIJOVUHP-KDOFPFPSSA-N

Compound name

3-[(1R)-1-[[(2S)-3-[cyclohexylmethyl(hydroxy)phosphoryl]-2-hydroxypropyl]amino]ethyl]benzoic 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]+	384.19344	192.9
[M+Na]+	406.17538	191.6
[M-H]-	382.17888	192.1
[M+NH4]+	401.21998	201.4
[M+K]+	422.14932	189.0
[M+H-H2O]+	366.18342	183.0
[M+HCOO]-	428.18436	209.4
[M+CH3COO]-	442.20001	216.1
[M+Na-2H]-	404.16083	187.8
[M]+	383.18561	187.9
[M]-	383.18671	187.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

384.19344

192.9

[M+Na]+

406.17538

191.6

[M-H]-

382.17888

192.1

[M+NH4]+

401.21998

201.4

[M+K]+

422.14932

189.0

[M+H-H2O]+

366.18342

183.0

[M+HCOO]-

428.18436

209.4

[M+CH3COO]-

442.20001

216.1

[M+Na-2H]-

404.16083

187.8

[M]+

383.18561

187.9

[M]-

383.18671

187.9

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

Cgp 56999a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe