PubChemLite - Mip-1095 (C19H25IN4O8)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1NC(=O)NCCCC[C@@H](C(=O)O)NC(=O)N[C@@H](CCC(=O)O)C(=O)O)I

InChI

InChI=1S/C19H25IN4O8/c20-11-4-6-12(7-5-11)22-18(31)21-10-2-1-3-13(16(27)28)23-19(32)24-14(17(29)30)8-9-15(25)26/h4-7,13-14H,1-3,8-10H2,(H,25,26)(H,27,28)(H,29,30)(H2,21,22,31)(H2,23,24,32)/t13-,14-/m0/s1

InChIKey

LFEGKCKGGNXWDV-KBPBESRZSA-N

Compound name

(2S)-2-[[(1S)-1-carboxy-5-[(4-iodophenyl)carbamoylamino]pentyl]carbamoylamino]pentanedioic 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]+	565.07898	231.9
[M+Na]+	587.06092	222.4
[M-H]-	563.06442	223.3
[M+NH4]+	582.10552	236.4
[M+K]+	603.03486	228.6
[M+H-H2O]+	547.06896	218.6
[M+HCOO]-	609.06990	227.9
[M+CH3COO]-	623.08555	242.4
[M+Na-2H]-	585.04637	213.2
[M]+	564.07115	227.0
[M]-	564.07225	227.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

565.07898

231.9

[M+Na]+

587.06092

222.4

[M-H]-

563.06442

223.3

[M+NH4]+

582.10552

236.4

[M+K]+

603.03486

228.6

[M+H-H2O]+

547.06896

218.6

[M+HCOO]-

609.06990

227.9

[M+CH3COO]-

623.08555

242.4

[M+Na-2H]-

585.04637

213.2

[M]+

564.07115

227.0

[M]-

564.07225

227.0

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

Mip-1095

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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