PubChemLite - (5r,6s,8s)-8-[3-(aminomethyl)phenyl]-6-hydroxy-5-isopropyl-3-oxo-1-phenyl-2,7-dioxa-4-aza-6-phosphanonan-9-oic acid 6-oxide (C21H27N2O7P)

Structural Information

Molecular Formula

SMILES

CC(C)[C@H](NC(=O)OCC1=CC=CC=C1)P(=O)(O)O[C@@H](C2=CC=CC(=C2)CN)C(=O)O

InChI

InChI=1S/C21H27N2O7P/c1-14(2)19(23-21(26)29-13-15-7-4-3-5-8-15)31(27,28)30-18(20(24)25)17-10-6-9-16(11-17)12-22/h3-11,14,18-19H,12-13,22H2,1-2H3,(H,23,26)(H,24,25)(H,27,28)/t18-,19+/m0/s1

InChIKey

RTFGEFWZCFCODU-RBUKOAKNSA-N

Compound name

(2S)-2-[3-(aminomethyl)phenyl]-2-[hydroxy-[(1R)-2-methyl-1-(phenylmethoxycarbonylamino)propyl]phosphoryl]oxyacetic 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]+	451.16286	205.1
[M+Na]+	473.14480	204.6
[M-H]-	449.14830	206.2
[M+NH4]+	468.18940	210.8
[M+K]+	489.11874	204.5
[M+H-H2O]+	433.15284	193.9
[M+HCOO]-	495.15378	225.7
[M+CH3COO]-	509.16943	232.3
[M+Na-2H]-	471.13025	200.2
[M]+	450.15503	205.7
[M]-	450.15613	205.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

451.16286

205.1

[M+Na]+

473.14480

204.6

[M-H]-

449.14830

206.2

[M+NH4]+

468.18940

210.8

[M+K]+

489.11874

204.5

[M+H-H2O]+

433.15284

193.9

[M+HCOO]-

495.15378

225.7

[M+CH3COO]-

509.16943

232.3

[M+Na-2H]-

471.13025

200.2

[M]+

450.15503

205.7

[M]-

450.15613

205.7

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

(5r,6s,8s)-8-[3-(aminomethyl)phenyl]-6-hydroxy-5-isopropyl-3-oxo-1-phenyl-2,7-dioxa-4-aza-6-phosphanonan-9-oic acid 6-oxide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe