PubChemLite - M6c2z58gb9 (C28H37N2O9P)

Structural Information

Molecular Formula

SMILES

C[C@@H](C(=O)O)NC(=O)[C@H](CC1=CC=C(C=C1)C2=CC=CC=C2)CP(=O)([C@H](C)NC(=O)OC(C)OC(=O)C(C)C)O

InChI

InChI=1S/C28H37N2O9P/c1-17(2)27(34)38-20(5)39-28(35)30-19(4)40(36,37)16-24(25(31)29-18(3)26(32)33)15-21-11-13-23(14-12-21)22-9-7-6-8-10-22/h6-14,17-20,24H,15-16H2,1-5H3,(H,29,31)(H,30,35)(H,32,33)(H,36,37)/t18-,19+,20?,24+/m0/s1

InChIKey

ODSBYECYRZQRIK-LLHTUKDZSA-N

Compound name

(2S)-2-[[(2S)-2-[[hydroxy-[(1R)-1-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]ethyl]phosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]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]+	577.23098	233.0
[M+Na]+	599.21292	223.2
[M-H]-	575.21642	220.6
[M+NH4]+	594.25752	223.9
[M+K]+	615.18686	231.5
[M+H-H2O]+	559.22096	221.8
[M+HCOO]-	621.22190	210.4
[M+CH3COO]-	635.23755	257.9
[M+Na-2H]-	597.19837	223.0
[M]+	576.22315	205.5
[M]-	576.22425	205.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

577.23098

233.0

[M+Na]+

599.21292

223.2

[M-H]-

575.21642

220.6

[M+NH4]+

594.25752

223.9

[M+K]+

615.18686

231.5

[M+H-H2O]+

559.22096

221.8

[M+HCOO]-

621.22190

210.4

[M+CH3COO]-

635.23755

257.9

[M+Na-2H]-

597.19837

223.0

[M]+

576.22315

205.5

[M]-

576.22425

205.5

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

M6c2z58gb9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe