CID 101763508

Chebi:143775

Structural Information

Molecular Formula
C26H30N2O16
SMILES
C1=CC(=C(C(=C1)O)O)C(=O)N[C@@H](CO)C(=O)OC[C@@H](C(=O)O)NC(=O)C2=C(C(=CC(=C2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O
InChI
InChI=1S/C26H30N2O16/c29-6-12(27-23(38)10-2-1-3-14(31)17(10)33)26(42)43-8-13(25(40)41)28-24(39)11-4-9(5-15(32)18(11)34)22-21(37)20(36)19(35)16(7-30)44-22/h1-5,12-13,16,19-22,29-37H,6-8H2,(H,27,38)(H,28,39)(H,40,41)/t12-,13-,16+,19+,20-,21+,22-/m0/s1
InChIKey
RBHVQKAOTZBBEL-ASOINDLVSA-N
Compound name
(2S)-3-[(2S)-2-[(2,3-dihydroxybenzoyl)amino]-3-hydroxypropanoyl]oxy-2-[[2,3-dihydroxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

626.15955 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 627.166826 234.2
[M+Na]+ 649.148768 235.0
[M-H]- 625.152274 233.9
[M+NH4]+ 644.193373 235.6
[M+K]+ 665.122708 231.3
[M+H-H2O]+ 609.156810 219.1
[M+HCOO]- 671.157751 237.3
[M+CH3COO]- 685.173401 241.3
[M+Na-2H]- 647.134216 261.9
[M]+ 626.15900142 250.5
[M]- 626.16009858 250.5
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.