CID 126961088

Oxiaa-asp-n-glc-glc

Structural Information

Molecular Formula
C26H34N2O16
SMILES
C1=CC=C2C(=C1)C(C(=O)N2[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)CC(=O)N[C@@H](CC(=O)O)C(=O)O
InChI
InChI=1S/C26H34N2O16/c29-7-13-17(34)18(35)21(38)26(43-13)44-22-14(8-30)42-24(20(37)19(22)36)28-12-4-2-1-3-9(12)10(23(28)39)5-15(31)27-11(25(40)41)6-16(32)33/h1-4,10-11,13-14,17-22,24,26,29-30,34-38H,5-8H2,(H,27,31)(H,32,33)(H,40,41)/t10?,11-,13+,14+,17+,18-,19+,20+,21+,22+,24+,26-/m0/s1
InChIKey
DYFLXRJSODBNCV-JYOFUZOCSA-N
Compound name
(2S)-2-[[2-[1-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-2-oxo-3H-indol-3-yl]acetyl]amino]butanedioic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

630.19086 Da
Monoisotopic Mass

-4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 631.19814 235.7
[M+Na]+ 653.18008 238.1
[M+NH4]+ 648.22468 237.2
[M+K]+ 669.15402 240.3
[M-H]- 629.18358 230.5
[M+Na-2H]- 651.16553 252.6
[M]+ 630.19031 235.3
[M]- 630.19141 235.3
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.