PubChemLite - (2s)-2-[3-(aminomethyl)phenyl]-3-[(r)-hydroxy{(1r)-2-methyl-1-[(phenylsulfonyl)amino]propyl}phosphoryl]propanoic acid (C20H27N2O6PS)

Structural Information

Molecular Formula

SMILES

CC(C)[C@H](NS(=O)(=O)C1=CC=CC=C1)P(=O)(C[C@@H](C2=CC=CC(=C2)CN)C(=O)O)O

InChI

InChI=1S/C20H27N2O6PS/c1-14(2)19(22-30(27,28)17-9-4-3-5-10-17)29(25,26)13-18(20(23)24)16-8-6-7-15(11-16)12-21/h3-11,14,18-19,22H,12-13,21H2,1-2H3,(H,23,24)(H,25,26)/t18-,19+/m0/s1

InChIKey

FNZHLCNFXRRIIC-RBUKOAKNSA-N

Compound name

(2S)-2-[3-(aminomethyl)phenyl]-3-[[(1R)-1-(benzenesulfonamido)-2-methylpropyl]-hydroxyphosphoryl]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]+	455.14003	201.3
[M+Na]+	477.12197	201.4
[M-H]-	453.12547	202.2
[M+NH4]+	472.16657	207.2
[M+K]+	493.09591	198.9
[M+H-H2O]+	437.13001	190.7
[M+HCOO]-	499.13095	216.8
[M+CH3COO]-	513.14660	230.6
[M+Na-2H]-	475.10742	198.5
[M]+	454.13220	201.5
[M]-	454.13330	201.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

455.14003

201.3

[M+Na]+

477.12197

201.4

[M-H]-

453.12547

202.2

[M+NH4]+

472.16657

207.2

[M+K]+

493.09591

198.9

[M+H-H2O]+

437.13001

190.7

[M+HCOO]-

499.13095

216.8

[M+CH3COO]-

513.14660

230.6

[M+Na-2H]-

475.10742

198.5

[M]+

454.13220

201.5

[M]-

454.13330

201.5

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

(2s)-2-[3-(aminomethyl)phenyl]-3-[(r)-hydroxy{(1r)-2-methyl-1-[(phenylsulfonyl)amino]propyl}phosphoryl]propanoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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