CID 6475498

Chembl3707072

Structural Information

Molecular Formula
C18H23N5O11
SMILES
COC(=O)/C=C/C(=O)NC[C@@H](C(=O)N[C@@H]([C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=O)NC2=O)O)O)C(=O)O)N
InChI
InChI=1S/C18H23N5O11/c1-33-10(26)3-2-8(24)20-6-7(19)15(29)22-11(17(30)31)14-12(27)13(28)16(34-14)23-5-4-9(25)21-18(23)32/h2-5,7,11-14,16,27-28H,6,19H2,1H3,(H,20,24)(H,22,29)(H,30,31)(H,21,25,32)/b3-2+/t7-,11-,12-,13+,14+,16+/m0/s1
InChIKey
YHXCEGHLWBJVNM-JNYGVKICSA-N
Compound name
(2S)-2-[[(2S)-2-amino-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoyl]amino]-2-[(2R,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

485.1394 Da
Monoisotopic Mass

-6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 486.14668 209.8
[M+Na]+ 508.12862 209.3
[M-H]- 484.13212 206.0
[M+NH4]+ 503.17322 210.0
[M+K]+ 524.10256 207.8
[M+H-H2O]+ 468.13666 193.3
[M+HCOO]- 530.13760 212.1
[M+CH3COO]- 544.15325 239.0
[M+Na-2H]- 506.11407 227.9
[M]+ 485.13885 225.0
[M]- 485.13995 225.0
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.