CID 11966934

Chebi:232791

Structural Information

Molecular Formula
C26H43N5O15
SMILES
C[C@@H](C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@H](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
InChI
InChI=1S/C26H43N5O15/c1-10(28-22(37)11(2)45-20-18(29-12(3)33)26(44)46-16(9-32)19(20)35)21(36)31-15(25(42)43)7-8-17(34)30-14(24(40)41)6-4-5-13(27)23(38)39/h10-11,13-16,18-20,26,32,35,44H,4-9,27H2,1-3H3,(H,28,37)(H,29,33)(H,30,34)(H,31,36)(H,38,39)(H,40,41)(H,42,43)/t10-,11+,13+,14-,15+,16+,18+,19+,20+,26?/m0/s1
InChIKey
ULQWXJSBYAHZCC-LVBCFYDESA-N
Compound name
(2S,6R)-2-[[(4R)-4-[[(2S)-2-[[(2R)-2-[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-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

1
References

0
Patents

665.2756 Da
Monoisotopic Mass

-6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 666.28288 244.7
[M+Na]+ 688.26482 239.0
[M-H]- 664.26832 246.1
[M+NH4]+ 683.30942 244.9
[M+K]+ 704.23876 238.7
[M+H-H2O]+ 648.27286 227.7
[M+HCOO]- 710.27380 246.2
[M+CH3COO]- 724.28945 249.7
[M+Na-2H]- 686.25027 279.7
[M]+ 665.27505 265.3
[M]- 665.27615 265.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.