PubChemLite - 2-acetamido-2-deoxy-beta-d-glucopyranose(beta1-4)-2-acetamido-1,6-anhydro-3-o-[(r)-1-carboxyethyl]-2-deoxy-beta-d-glucopyranose-l-alanyl-gamma-d-glutamyl-meso-diaminopimelyl-d-alanine (C37H59N7O20)

Structural Information

Molecular Formula

SMILES

C[C@@H](C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@H](C(=O)O)N)C(=O)N[C@H](C)C(=O)O)C(=O)O)NC(=O)[C@@H](C)O[C@@H]1[C@H]([C@@H]2OC[C@H]([C@H]1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)O2)NC(=O)C

InChI

InChI=1S/C37H59N7O20/c1-13(30(51)44-20(35(58)59)9-10-23(48)43-19(8-6-7-18(38)34(56)57)32(53)40-14(2)33(54)55)39-31(52)15(3)61-29-25(42-17(5)47)36-60-12-22(63-36)28(29)64-37-24(41-16(4)46)27(50)26(49)21(11-45)62-37/h13-15,18-22,24-29,36-37,45,49-50H,6-12,38H2,1-5H3,(H,39,52)(H,40,53)(H,41,46)(H,42,47)(H,43,48)(H,44,51)(H,54,55)(H,56,57)(H,58,59)/t13-,14+,15+,18+,19-,20+,21+,22+,24+,25+,26+,27+,28+,29+,36+,37-/m0/s1

InChIKey

UPFMKPIBAIPLHT-RSJSDIDPSA-N

Compound name

(2R,6S)-6-[[(4R)-4-[[(2S)-2-[[(2R)-2-[[(1R,2S,3R,4R,5R)-4-acetamido-2-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-2-amino-7-[[(1R)-1-carboxyethyl]amino]-7-oxoheptanoic acid

Related CIDs

Adduct	m/z	Predicted CCS (Å²)
[M+H]+	922.38878	302.2
[M+Na]+	944.37072	290.9
[M-H]-	920.37422	306.5
[M+NH4]+	939.41532	301.5
[M+K]+	960.34466	299.6
[M+H-H2O]+	904.37876	287.3
[M+HCOO]-	966.37970	301.2
[M+CH3COO]-	980.39535	303.2
[M+Na-2H]-	942.35617	339.3
[M]+	921.38095	319.1
[M]-	921.38205	319.1

2-acetamido-2-deoxy-beta-d-glucopyranose(beta1-4)-2-acetamido-1,6-anhydro-3-o-[(r)-1-carboxyethyl]-2-deoxy-beta-d-glucopyranose-l-alanyl-gamma-d-glutamyl-meso-diaminopimelyl-d-alanine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe