PubChemLite - N-acetyl-alpha-d-galactosaminyl-(1->3)-n,n'-diacetyl-alpha-d-bacillosaminyl-tritrans,heptacis-undecaprenyl diphosphate(2-) (C73H121N3O16P2)

Structural Information

Molecular Formula

SMILES

C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)NC(=O)C)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)NC(=O)C)NC(=O)C

InChI

InChI=1S/C73H121N3O16P2/c1-50(2)27-17-28-51(3)29-18-30-52(4)31-19-32-53(5)33-20-34-54(6)35-21-36-55(7)37-22-38-56(8)39-23-40-57(9)41-24-42-58(10)43-25-44-59(11)45-26-46-60(12)47-48-87-93(83,84)92-94(85,86)91-73-68(76-64(16)80)71(66(61(13)88-73)74-62(14)78)90-72-67(75-63(15)79)70(82)69(81)65(49-77)89-72/h27,29,31,33,35,37,39,41,43,45,47,61,65-73,77,81-82H,17-26,28,30,32,34,36,38,40,42,44,46,48-49H2,1-16H3,(H,74,78)(H,75,79)(H,76,80)(H,83,84)(H,85,86)/b51-29+,52-31+,53-33+,54-35-,55-37-,56-39-,57-41-,58-43-,59-45-,60-47-/t61-,65-,66-,67-,68-,69+,70-,71+,72-,73-/m1/s1

InChIKey

XKBQJSBUHZIVDD-SKYXNNIUSA-N

Compound name

[(2R,3R,4S,5R,6R)-3,5-diacetamido-4-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-methyloxan-2-yl] [hydroxy-[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenoxy]phosphoryl] hydrogen phosphate

Related CIDs

Adduct	m/z	Predicted CCS (Å²)
[M+H]+	1358.8296	359.0
[M+Na]+	1380.8115	355.6
[M-H]-	1356.8150	368.5
[M+NH4]+	1375.8561	360.4
[M+K]+	1396.7855	343.9
[M+H-H2O]+	1340.8196	340.7
[M+HCOO]-	1402.8205	359.5
[M+CH3COO]-	1416.8362	389.2
[M+Na-2H]-	1378.7970	397.0
[M]+	1357.8218	376.1
[M]-	1357.8228	376.1

N-acetyl-alpha-d-galactosaminyl-(1->3)-n,n'-diacetyl-alpha-d-bacillosaminyl-tritrans,heptacis-undecaprenyl diphosphate(2-)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe