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]+ 627.16683 234.2
[M+Na]+ 649.14877 235.0
[M-H]- 625.15227 233.9
[M+NH4]+ 644.19337 235.6
[M+K]+ 665.12271 231.3
[M+H-H2O]+ 609.15681 219.1
[M+HCOO]- 671.15775 237.3
[M+CH3COO]- 685.17340 241.3
[M+Na-2H]- 647.13422 261.9
[M]+ 626.15900 250.5
[M]- 626.16010 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.