PubChemLite - Murabutide (C23H40N4O11)

Structural Information

Molecular Formula

SMILES

CCCCOC(=O)[C@@H](CCC(=O)N)NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]1[C@@H]([C@H](OC([C@@H]1NC(=O)C)O)CO)O

InChI

InChI=1S/C23H40N4O11/c1-5-6-9-36-22(34)14(7-8-16(24)30)27-20(32)11(2)25-21(33)12(3)37-19-17(26-13(4)29)23(35)38-15(10-28)18(19)31/h11-12,14-15,17-19,23,28,31,35H,5-10H2,1-4H3,(H2,24,30)(H,25,33)(H,26,29)(H,27,32)/t11-,12+,14+,15+,17+,18+,19+,23?/m0/s1

InChIKey

ZDSXRJABOCTJTD-HUYBTDLASA-N

Compound name

butyl (2R)-2-[[(2S)-2-[[(2R)-2-[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoate

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]+	549.27663	223.1
[M+Na]+	571.25857	234.9
[M-H]-	547.26207	237.6
[M+NH4]+	566.30317	230.5
[M+K]+	587.23251	227.4
[M+H-H2O]+	531.26661	224.4
[M+HCOO]-	593.26755	218.7
[M+CH3COO]-	607.28320	260.6
[M+Na-2H]-	569.24402	261.0
[M]+	548.26880	212.5
[M]-	548.26990	212.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

549.27663

223.1

[M+Na]+

571.25857

234.9

[M-H]-

547.26207

237.6

[M+NH4]+

566.30317

230.5

[M+K]+

587.23251

227.4

[M+H-H2O]+

531.26661

224.4

[M+HCOO]-

593.26755

218.7

[M+CH3COO]-

607.28320

260.6

[M+Na-2H]-

569.24402

261.0

[M]+

548.26880

212.5

[M]-

548.26990

212.5

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

Murabutide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe