CID 126961155

Oxiaa-asp-n-glc

Structural Information

Molecular Formula
C20H24N2O11
SMILES
C1=CC=C2C(=C1)C(C(=O)N2[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CC(=O)N[C@@H](CC(=O)O)C(=O)O
InChI
InChI=1S/C20H24N2O11/c23-7-12-15(27)16(28)17(29)19(33-12)22-11-4-2-1-3-8(11)9(18(22)30)5-13(24)21-10(20(31)32)6-14(25)26/h1-4,9-10,12,15-17,19,23,27-29H,5-7H2,(H,21,24)(H,25,26)(H,31,32)/t9?,10-,12+,15+,16-,17+,19+/m0/s1
InChIKey
YEQCZLUNTZHCGP-BDDOYPOTSA-N
Compound name
(2S)-2-[[2-[2-oxo-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3H-indol-3-yl]acetyl]amino]butanedioic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

468.138 Da
Monoisotopic Mass

-2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.14528 200.0
[M+Na]+ 491.12722 201.0
[M-H]- 467.13072 198.7
[M+NH4]+ 486.17182 203.0
[M+K]+ 507.10116 201.5
[M+H-H2O]+ 451.13526 193.6
[M+HCOO]- 513.13620 205.1
[M+CH3COO]- 527.15185 230.6
[M+Na-2H]- 489.11267 193.9
[M]+ 468.13745 198.3
[M]- 468.13855 198.3
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.