PubChemLite - Cbz-f-[psi]-(2s)-f-(ome) (C27H31N2O6P)

Structural Information

Molecular Formula

SMILES

COC(=O)[C@H](CC1=CC=CC=C1)NP(=O)(C(CC2=CC=CC=C2)NC(=O)OCC3=CC=CC=C3)OC

InChI

InChI=1S/C27H31N2O6P/c1-33-26(30)24(18-21-12-6-3-7-13-21)29-36(32,34-2)25(19-22-14-8-4-9-15-22)28-27(31)35-20-23-16-10-5-11-17-23/h3-17,24-25H,18-20H2,1-2H3,(H,28,31)(H,29,32)/t24-,25?,36?/m0/s1

InChIKey

OKGJLYJOKAPCRW-NNUUYFCXSA-N

Compound name

methyl (2S)-2-[[methoxy-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]amino]-3-phenylpropanoate

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]+	511.19928	222.2
[M+Na]+	533.18122	220.3
[M-H]-	509.18472	228.4
[M+NH4]+	528.22582	226.1
[M+K]+	549.15516	219.1
[M+H-H2O]+	493.18926	208.2
[M+HCOO]-	555.19020	246.1
[M+CH3COO]-	569.20585	245.3
[M+Na-2H]-	531.16667	220.1
[M]+	510.19145	224.9
[M]-	510.19255	224.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

511.19928

222.2

[M+Na]+

533.18122

220.3

[M-H]-

509.18472

228.4

[M+NH4]+

528.22582

226.1

[M+K]+

549.15516

219.1

[M+H-H2O]+

493.18926

208.2

[M+HCOO]-

555.19020

246.1

[M+CH3COO]-

569.20585

245.3

[M+Na-2H]-

531.16667

220.1

[M]+

510.19145

224.9

[M]-

510.19255

224.9

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

Cbz-f-[psi]-(2s)-f-(ome)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe