CID 456520

1-[(2r,3r,4s,5r)-5-[1-[[2-amino-5-[(2-amino-4-methyl-pentanoyl)carbamoyloxy]-3,4-dihydroxy-pentanoyl]amino]-2-hydroxy-2-oxo-ethyl]-3,4-dihydroxy-tetrahydrofuran-2-yl]-2,4-dioxo-pyrimidine-5-carboxylic acid

Structural Information

Molecular Formula
C23H34N6O15
SMILES
CC(C)CC(C(=O)NC(=O)OCC(C(C(C(=O)NC([C@@H]1[C@H]([C@H]([C@@H](O1)N2C=C(C(=O)NC2=O)C(=O)O)O)O)C(=O)O)N)O)O)N
InChI
InChI=1S/C23H34N6O15/c1-6(2)3-8(24)17(35)28-23(42)43-5-9(30)12(31)10(25)18(36)26-11(21(39)40)15-13(32)14(33)19(44-15)29-4-7(20(37)38)16(34)27-22(29)41/h4,6,8-15,19,30-33H,3,5,24-25H2,1-2H3,(H,26,36)(H,37,38)(H,39,40)(H,27,34,41)(H,28,35,42)/t8?,9?,10?,11?,12?,13-,14+,15+,19+/m0/s1
InChIKey
WBSXJJOEJJDWKF-GPYCFGCISA-N
Compound name
1-[(2R,3R,4S,5R)-5-[[[2-amino-5-[(2-amino-4-methylpentanoyl)carbamoyloxy]-3,4-dihydroxypentanoyl]amino]-carboxymethyl]-3,4-dihydroxyoxolan-2-yl]-2,4-dioxopyrimidine-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

634.2082 Da
Monoisotopic Mass

-8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 635.21548 237.7
[M+Na]+ 657.19742 233.8
[M-H]- 633.20092 237.6
[M+NH4]+ 652.24202 237.9
[M+K]+ 673.17136 234.1
[M+H-H2O]+ 617.20546 219.7
[M+HCOO]- 679.20640 239.2
[M+CH3COO]- 693.22205 242.9
[M+Na-2H]- 655.18287 261.6
[M]+ 634.20765 258.0
[M]- 634.20875 258.0
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.