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 264.5
[M+Na]+ 811.20156 263.8
[M-H]- 787.20506 265.1
[M+NH4]+ 806.24616 265.6
[M+K]+ 827.17550 262.2
[M+H-H2O]+ 771.20960 252.7
[M+HCOO]- 833.21054 266.6
[M+CH3COO]- 847.22619 269.8
[M+Na-2H]- 809.18701 294.7
[M]+ 788.21179 276.0
[M]- 788.21289 276.0
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.