PubChemLite - Zaa-p(o)f (C22H27N2O8P)

Structural Information

Molecular Formula

SMILES

C[C@@H](C(=O)N[C@@H](C)P(=O)(O)O[C@@H](CC1=CC=CC=C1)C(=O)O)NC(=O)OCC2=CC=CC=C2

InChI

InChI=1S/C22H27N2O8P/c1-15(23-22(28)31-14-18-11-7-4-8-12-18)20(25)24-16(2)33(29,30)32-19(21(26)27)13-17-9-5-3-6-10-17/h3-12,15-16,19H,13-14H2,1-2H3,(H,23,28)(H,24,25)(H,26,27)(H,29,30)/t15-,16+,19-/m0/s1

InChIKey

UPJNMOBJDSFRTI-FCEWJHQRSA-N

Compound name

(2S)-2-[hydroxy-[(1R)-1-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethyl]phosphoryl]oxy-3-phenylpropanoic 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]+	479.15778	208.9
[M+Na]+	501.13972	206.9
[M-H]-	477.14322	210.1
[M+NH4]+	496.18432	213.2
[M+K]+	517.11366	207.8
[M+H-H2O]+	461.14776	197.4
[M+HCOO]-	523.14870	229.2
[M+CH3COO]-	537.16435	236.0
[M+Na-2H]-	499.12517	204.7
[M]+	478.14995	210.4
[M]-	478.15105	210.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

479.15778

208.9

[M+Na]+

501.13972

206.9

[M-H]-

477.14322

210.1

[M+NH4]+

496.18432

213.2

[M+K]+

517.11366

207.8

[M+H-H2O]+

461.14776

197.4

[M+HCOO]-

523.14870

229.2

[M+CH3COO]-

537.16435

236.0

[M+Na-2H]-

499.12517

204.7

[M]+

478.14995

210.4

[M]-

478.15105

210.4

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

Zaa-p(o)f

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe