CID 86290125

N(6)-(udp-n-acetyl-alpha-d-muramoyl-l-alanyl-d-gamma-glutamyl)-d-lysine(3-)

Structural Information

Molecular Formula
C34H55N7O24P2
SMILES
C[C@@H](C(=O)N[C@H](CCC(=O)NCCCC[C@H](C(=O)O)N)C(=O)O)NC(=O)[C@@H](C)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O)CO)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C
InChI
InChI=1S/C34H55N7O24P2/c1-14(28(49)39-18(32(53)54)7-8-21(44)36-10-5-4-6-17(35)31(51)52)37-29(50)15(2)61-27-23(38-16(3)43)33(63-19(12-42)25(27)47)64-67(58,59)65-66(56,57)60-13-20-24(46)26(48)30(62-20)41-11-9-22(45)40-34(41)55/h9,11,14-15,17-20,23-27,30,33,42,46-48H,4-8,10,12-13,35H2,1-3H3,(H,36,44)(H,37,50)(H,38,43)(H,39,49)(H,51,52)(H,53,54)(H,56,57)(H,58,59)(H,40,45,55)/t14-,15+,17+,18+,19+,20+,23+,24+,25+,26+,27+,30+,33+/m0/s1
InChIKey
SZWLBLZDTAZJIG-PIRUYWTCSA-N
Compound name
(2R)-6-[[(4R)-4-[[(2S)-2-[[(2R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-2-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-2-aminohexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1007.27734 Da
Monoisotopic Mass

-9.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1008.2846 292.0
[M+Na]+ 1030.2666 285.6
[M-H]- 1006.2701 296.3
[M+NH4]+ 1025.3112 291.1
[M+K]+ 1046.2405 286.3
[M+H-H2O]+ 990.27460 275.6
[M+HCOO]- 1052.2755 291.3
[M+CH3COO]- 1066.2912 293.7
[M+Na-2H]- 1028.2520 317.8
[M]+ 1007.2768 291.8
[M]- 1007.2779 291.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.