PubChemLite - Rgd-039 (C26H44N4O7)

Structural Information

Molecular Formula

SMILES

CCN(CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1CCCCC1)C(=O)O)C(=O)CCCC2CCNCC2

InChI

InChI=1S/C26H44N4O7/c1-2-30(23(32)10-6-9-18-11-13-27-14-12-18)17-22(31)28-20(16-24(33)34)25(35)29-21(26(36)37)15-19-7-4-3-5-8-19/h18-21,27H,2-17H2,1H3,(H,28,31)(H,29,35)(H,33,34)(H,36,37)/t20-,21-/m0/s1

InChIKey

RCNHPBQFWAPIOX-SFTDATJTSA-N

Compound name

(3S)-4-[[(1S)-1-carboxy-2-cyclohexylethyl]amino]-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic 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]+	525.32828	221.8
[M+Na]+	547.31022	212.3
[M-H]-	523.31372	219.5
[M+NH4]+	542.35482	221.5
[M+K]+	563.28416	212.9
[M+H-H2O]+	507.31826	212.3
[M+HCOO]-	569.31920	226.9
[M+CH3COO]-	583.33485	250.4
[M+Na-2H]-	545.29567	211.7
[M]+	524.32045	213.0
[M]-	524.32155	213.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

525.32828

221.8

[M+Na]+

547.31022

212.3

[M-H]-

523.31372

219.5

[M+NH4]+

542.35482

221.5

[M+K]+

563.28416

212.9

[M+H-H2O]+

507.31826

212.3

[M+HCOO]-

569.31920

226.9

[M+CH3COO]-

583.33485

250.4

[M+Na-2H]-

545.29567

211.7

[M]+

524.32045

213.0

[M]-

524.32155

213.0

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

Rgd-039

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe