CID 138388131

Chebi:143776

Structural Information

Molecular Formula
C32H40N2O21
SMILES
C1=C(C=C(C(=C1C(=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)O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
InChI
InChI=1S/C32H40N2O21/c35-5-13(33-29(48)11-1-9(3-15(38)19(11)40)27-25(46)23(44)21(42)17(6-36)54-27)32(52)53-8-14(31(50)51)34-30(49)12-2-10(4-16(39)20(12)41)28-26(47)24(45)22(43)18(7-37)55-28/h1-4,13-14,17-18,21-28,35-47H,5-8H2,(H,33,48)(H,34,49)(H,50,51)/t13-,14-,17+,18+,21+,22+,23-,24-,25+,26+,27-,28-/m0/s1
InChIKey
QMZPSVAYVJBHTO-KMAQFJSFSA-N
Compound name
(2S)-2-[[2,3-dihydroxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoyl]amino]-3-[(2S)-2-[[2,3-dihydroxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoyl]amino]-3-hydroxypropanoyl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

788.21234 Da
Monoisotopic Mass

-4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 789.21962 257.6
[M+Na]+ 811.20156 260.6
[M+NH4]+ 806.24616 260.9
[M+K]+ 827.17550 262.7
[M-H]- 787.20506 254.6
[M+Na-2H]- 809.18701 283.0
[M]+ 788.21179 259.2
[M]- 788.21289 259.2
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.