PubChemLite - Chembl521892 (C27H47NO7)

Structural Information

Molecular Formula

SMILES

CCCC[C@H](C)C[C@H](C)C(=O)N1CCC[C@H]1C(=O)O[C@H]([C@@H](C)CC)C(=O)O[C@@H]([C@@H](C)CC)C(=O)O

InChI

InChI=1S/C27H47NO7/c1-8-11-13-17(4)16-20(7)24(29)28-15-12-14-21(28)26(32)35-23(19(6)10-3)27(33)34-22(25(30)31)18(5)9-2/h17-23H,8-16H2,1-7H3,(H,30,31)/t17-,18-,19-,20-,21-,22-,23+/m0/s1

InChIKey

LWUJNFXMOSWRGO-HXWZHSPTSA-N

Compound name

(2S,3S)-2-[(2R,3S)-2-[(2S)-1-[(2S,4S)-2,4-dimethyloctanoyl]pyrrolidine-2-carbonyl]oxy-3-methylpentanoyl]oxy-3-methylpentanoic 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]+	498.34255	220.6
[M+Na]+	520.32449	234.2
[M-H]-	496.32799	224.7
[M+NH4]+	515.36909	237.3
[M+K]+	536.29843	231.3
[M+H-H2O]+	480.33253	218.2
[M+HCOO]-	542.33347	216.3
[M+CH3COO]-	556.34912	244.0
[M+Na-2H]-	518.30994	208.8
[M]+	497.33472	222.4
[M]-	497.33582	222.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

498.34255

220.6

[M+Na]+

520.32449

234.2

[M-H]-

496.32799

224.7

[M+NH4]+

515.36909

237.3

[M+K]+

536.29843

231.3

[M+H-H2O]+

480.33253

218.2

[M+HCOO]-

542.33347

216.3

[M+CH3COO]-

556.34912

244.0

[M+Na-2H]-

518.30994

208.8

[M]+

497.33472

222.4

[M]-

497.33582

222.4

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

Chembl521892

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe