PubChemLite - (2s)-2-(3-{[amino(imino)methyl]amino}phenyl)-3-[(s)-hydroxy(3-phenylpropyl)phosphoryl]propanoic acid (C19H24N3O4P)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)CCCP(=O)(C[C@@H](C2=CC(=CC=C2)N=C(N)N)C(=O)O)O

InChI

InChI=1S/C19H24N3O4P/c20-19(21)22-16-10-4-9-15(12-16)17(18(23)24)13-27(25,26)11-5-8-14-6-2-1-3-7-14/h1-4,6-7,9-10,12,17H,5,8,11,13H2,(H,23,24)(H,25,26)(H4,20,21,22)/t17-/m0/s1

InChIKey

HFRHWTYCVGKGIE-KRWDZBQOSA-N

Compound name

(2S)-2-[3-(diaminomethylideneamino)phenyl]-3-[hydroxy(3-phenylpropyl)phosphoryl]propanoic 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]+	390.15773	193.2
[M+Na]+	412.13967	194.3
[M-H]-	388.14317	195.3
[M+NH4]+	407.18427	201.8
[M+K]+	428.11361	191.4
[M+H-H2O]+	372.14771	181.9
[M+HCOO]-	434.14865	217.7
[M+CH3COO]-	448.16430	225.5
[M+Na-2H]-	410.12512	190.4
[M]+	389.14990	190.2
[M]-	389.15100	190.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

390.15773

193.2

[M+Na]+

412.13967

194.3

[M-H]-

388.14317

195.3

[M+NH4]+

407.18427

201.8

[M+K]+

428.11361

191.4

[M+H-H2O]+

372.14771

181.9

[M+HCOO]-

434.14865

217.7

[M+CH3COO]-

448.16430

225.5

[M+Na-2H]-

410.12512

190.4

[M]+

389.14990

190.2

[M]-

389.15100

190.2

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

(2s)-2-(3-{[amino(imino)methyl]amino}phenyl)-3-[(s)-hydroxy(3-phenylpropyl)phosphoryl]propanoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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