PubChemLite - {4-[(2s)-2-acetamido-3-({(1s)-1-[3-carbamoyl-4-(cyclohexylmethoxy)phenyl]ethyl}amino)-3-oxopropyl]-2-phosphonophenoxy}acetic acid (C29H38N3O10P)

Structural Information

Molecular Formula

SMILES

C[C@@H](C1=CC(=C(C=C1)OCC2CCCCC2)C(=O)N)NC(=O)[C@H](CC3=CC(=C(C=C3)OCC(=O)O)P(=O)(O)O)NC(=O)C

InChI

InChI=1S/C29H38N3O10P/c1-17(21-9-11-24(22(14-21)28(30)36)41-15-19-6-4-3-5-7-19)31-29(37)23(32-18(2)33)12-20-8-10-25(42-16-27(34)35)26(13-20)43(38,39)40/h8-11,13-14,17,19,23H,3-7,12,15-16H2,1-2H3,(H2,30,36)(H,31,37)(H,32,33)(H,34,35)(H2,38,39,40)/t17-,23-/m0/s1

InChIKey

FXUGQWABROMTDA-SBUREZEXSA-N

Compound name

2-[4-[(2S)-2-acetamido-3-[[(1S)-1-[3-carbamoyl-4-(cyclohexylmethoxy)phenyl]ethyl]amino]-3-oxopropyl]-2-phosphonophenoxy]acetic 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]+	620.23678	235.1
[M+Na]+	642.21872	229.2
[M-H]-	618.22222	236.6
[M+NH4]+	637.26332	232.0
[M+K]+	658.19266	231.8
[M+H-H2O]+	602.22676	222.9
[M+HCOO]-	664.22770	249.1
[M+CH3COO]-	678.24335	268.0
[M+Na-2H]-	640.20417	260.2
[M]+	619.22895	232.5
[M]-	619.23005	232.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

620.23678

235.1

[M+Na]+

642.21872

229.2

[M-H]-

618.22222

236.6

[M+NH4]+

637.26332

232.0

[M+K]+

658.19266

231.8

[M+H-H2O]+

602.22676

222.9

[M+HCOO]-

664.22770

249.1

[M+CH3COO]-

678.24335

268.0

[M+Na-2H]-

640.20417

260.2

[M]+

619.22895

232.5

[M]-

619.23005

232.5

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

{4-[(2s)-2-acetamido-3-({(1s)-1-[3-carbamoyl-4-(cyclohexylmethoxy)phenyl]ethyl}amino)-3-oxopropyl]-2-phosphonophenoxy}acetic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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