CID 24179437

Iaa-glu-n-glc

Structural Information

Molecular Formula
C21H26N2O10
SMILES
C1=CC=C2C(=C1)C(=CN2[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CC(=O)N[C@@H](CCC(=O)O)C(=O)O
InChI
InChI=1S/C21H26N2O10/c24-9-14-17(28)18(29)19(30)20(33-14)23-8-10(11-3-1-2-4-13(11)23)7-15(25)22-12(21(31)32)5-6-16(26)27/h1-4,8,12,14,17-20,24,28-30H,5-7,9H2,(H,22,25)(H,26,27)(H,31,32)/t12-,14+,17+,18-,19+,20+/m0/s1
InChIKey
PPKYVFHFFAMMLR-NDXMBDNFSA-N
Compound name
(2S)-2-[[2-[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indol-3-yl]acetyl]amino]pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

466.15875 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.16603 202.6
[M+Na]+ 489.14797 204.2
[M-H]- 465.15147 201.6
[M+NH4]+ 484.19257 205.8
[M+K]+ 505.12191 203.8
[M+H-H2O]+ 449.15601 195.4
[M+HCOO]- 511.15695 209.9
[M+CH3COO]- 525.17260 228.9
[M+Na-2H]- 487.13342 197.7
[M]+ 466.15820 202.7
[M]- 466.15930 202.7
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.