CID 118796864

N-acetyl-d-glucosaminyl-(1->4)-n-acetylmuramoyl-l-alanyl-d-glutamyl-6-carboxy-l-lysine(2-)

Structural Information

Molecular Formula
C34H56N6O20
SMILES
C[C@@H](C(=O)N[C@H](CCC(=O)N[C@@H](CCCC(C(=O)O)N)C(=O)O)C(=O)O)NC(=O)[C@@H](C)O[C@H]1[C@@H]([C@H](OC([C@@H]1NC(=O)C)O)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C
InChI
InChI=1S/C34H56N6O20/c1-12(28(48)40-18(32(54)55)8-9-21(45)39-17(31(52)53)7-5-6-16(35)30(50)51)36-29(49)13(2)57-27-23(38-15(4)44)33(56)58-20(11-42)26(27)60-34-22(37-14(3)43)25(47)24(46)19(10-41)59-34/h12-13,16-20,22-27,33-34,41-42,46-47,56H,5-11,35H2,1-4H3,(H,36,49)(H,37,43)(H,38,44)(H,39,45)(H,40,48)(H,50,51)(H,52,53)(H,54,55)/t12-,13+,16?,17-,18+,19+,20+,22+,23+,24+,25+,26+,27+,33?,34-/m0/s1
InChIKey
YYHVEOZOKOAOKS-WGSAIHTNSA-N
Compound name
(2S)-2-[[(4R)-4-[[(2S)-2-[[(2R)-2-[(3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-6-aminoheptanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

868.3549 Da
Monoisotopic Mass

-8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 869.36218 286.8
[M+Na]+ 891.34412 277.6
[M-H]- 867.34762 289.6
[M+NH4]+ 886.38872 285.9
[M+K]+ 907.31806 280.1
[M+H-H2O]+ 851.35216 270.8
[M+HCOO]- 913.35310 286.2
[M+CH3COO]- 927.36875 288.6
[M+Na-2H]- 889.32957 325.2
[M]+ 868.35435 300.2
[M]- 868.35545 300.2
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.