CID 102416193

Chebi:195210

Structural Information

Molecular Formula
C34H54N6O19
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]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/C34H54N6O19/c1-12(28(47)40-18(32(53)54)8-9-21(44)39-17(31(51)52)7-5-6-16(35)30(49)50)36-29(48)13(2)56-27-23(38-15(4)43)33-55-11-20(58-33)26(27)59-34-22(37-14(3)42)25(46)24(45)19(10-41)57-34/h12-13,16-20,22-27,33-34,41,45-46H,5-11,35H2,1-4H3,(H,36,48)(H,37,42)(H,38,43)(H,39,44)(H,40,47)(H,49,50)(H,51,52)(H,53,54)/t12-,13+,16+,17-,18+,19+,20+,22+,23+,24+,25+,26+,27+,33+,34-/m0/s1
InChIKey
DOEJFZOCNOYIFL-SLVNCHPGSA-N
Compound name
(2S,6R)-2-[[(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]-6-aminoheptanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

850.34436 Da
Monoisotopic Mass

-7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 851.35164 287.2
[M+Na]+ 873.33358 277.5
[M-H]- 849.33708 290.0
[M+NH4]+ 868.37818 286.8
[M+K]+ 889.30752 285.8
[M+H-H2O]+ 833.34162 273.6
[M+HCOO]- 895.34256 287.0
[M+CH3COO]- 909.35821 289.4
[M+Na-2H]- 871.31903 322.1
[M]+ 850.34381 304.2
[M]- 850.34491 304.2
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.