CID 456518

86632-67-9

Structural Information

Molecular Formula
C21H23N5O8
SMILES
C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)N[C@@H](C3[C@H]([C@H]([C@@H](O3)N4C=CC(=O)NC4=O)O)O)C(=O)O)N
InChI
InChI=1S/C21H23N5O8/c22-11(7-9-8-23-12-4-2-1-3-10(9)12)18(30)25-14(20(31)32)17-15(28)16(29)19(34-17)26-6-5-13(27)24-21(26)33/h1-6,8,11,14-17,19,23,28-29H,7,22H2,(H,25,30)(H,31,32)(H,24,27,33)/t11-,14-,15-,16+,17?,19+/m0/s1
InChIKey
DEENHJZQBUGHHA-WILNSQAISA-N
Compound name
(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-2-[(3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

473.15466 Da
Monoisotopic Mass

-3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 474.16194 202.5
[M+Na]+ 496.14388 205.9
[M-H]- 472.14738 205.3
[M+NH4]+ 491.18848 204.6
[M+K]+ 512.11782 203.7
[M+H-H2O]+ 456.15192 194.6
[M+HCOO]- 518.15286 212.8
[M+CH3COO]- 532.16851 232.3
[M+Na-2H]- 494.12933 198.2
[M]+ 473.15411 200.3
[M]- 473.15521 200.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.