PubChemLite - 4-[3-carboxymethyl-3-(4-phosphonooxy-benzyl)-ureido]-4-[(3-cyclohexyl-propyl)-methyl-carbamoyl]butyric acid (C25H38N3O10P)

Structural Information

Molecular Formula

SMILES

CN(CCCC1CCCCC1)C(=O)[C@H](CCC(=O)O)NC(=O)N(CC2=CC=C(C=C2)OP(=O)(O)O)CC(=O)O

InChI

InChI=1S/C25H38N3O10P/c1-27(15-5-8-18-6-3-2-4-7-18)24(33)21(13-14-22(29)30)26-25(34)28(17-23(31)32)16-19-9-11-20(12-10-19)38-39(35,36)37/h9-12,18,21H,2-8,13-17H2,1H3,(H,26,34)(H,29,30)(H,31,32)(H2,35,36,37)/t21-/m0/s1

InChIKey

JSBQUMXQEBZYPW-NRFANRHFSA-N

Compound name

(4S)-4-[[carboxymethyl-[(4-phosphonooxyphenyl)methyl]carbamoyl]amino]-5-[3-cyclohexylpropyl(methyl)amino]-5-oxopentanoic 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]+	572.23678	224.0
[M+Na]+	594.21872	228.9
[M-H]-	570.22222	227.8
[M+NH4]+	589.26332	226.8
[M+K]+	610.19266	220.9
[M+H-H2O]+	554.22676	212.6
[M+HCOO]-	616.22770	221.0
[M+CH3COO]-	630.24335	257.7
[M+Na-2H]-	592.20417	216.7
[M]+	571.22895	209.2
[M]-	571.23005	209.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

572.23678

224.0

[M+Na]+

594.21872

228.9

[M-H]-

570.22222

227.8

[M+NH4]+

589.26332

226.8

[M+K]+

610.19266

220.9

[M+H-H2O]+

554.22676

212.6

[M+HCOO]-

616.22770

221.0

[M+CH3COO]-

630.24335

257.7

[M+Na-2H]-

592.20417

216.7

[M]+

571.22895

209.2

[M]-

571.23005

209.2

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

4-[3-carboxymethyl-3-(4-phosphonooxy-benzyl)-ureido]-4-[(3-cyclohexyl-propyl)-methyl-carbamoyl]butyric acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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