CID 6441433

5-pyrimidinecarboxylic acid, 1-(5-(2-amino-2-deoxy-l-xylonamido)-5-((2-carboxy-3-ethylidene-1-azetidinyl)carbonyl)-5-deoxy-beta-d-ribofuranosyl)-1,2,3,4-tetrahydro-2,4-dioxo-, monocarbamate (ester)

Structural Information

Molecular Formula
C23H30N6O15
SMILES
C/C=C\1/CN(C1C(=O)O)C(=O)C(C2C(C(C(O2)N3C=C(C(=O)NC3=O)C(=O)O)O)O)NC(=O)C(C(C(COC(=O)N)O)O)N
InChI
InChI=1S/C23H30N6O15/c1-2-6-3-28(11(6)21(39)40)18(36)10(26-17(35)9(24)12(31)8(30)5-43-22(25)41)15-13(32)14(33)19(44-15)29-4-7(20(37)38)16(34)27-23(29)42/h2,4,8-15,19,30-33H,3,5,24H2,1H3,(H2,25,41)(H,26,35)(H,37,38)(H,39,40)(H,27,34,42)/b6-2-
InChIKey
YOTRXRRLNVGLSU-KXFIGUGUSA-N
Compound name
1-[5-[1-[(2-amino-5-carbamoyloxy-3,4-dihydroxypentanoyl)amino]-2-[(3Z)-2-carboxy-3-ethylideneazetidin-1-yl]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]-2,4-dioxopyrimidine-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

630.17694 Da
Monoisotopic Mass

-7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 631.18422 232.6
[M+Na]+ 653.16616 237.6
[M+NH4]+ 648.21076 236.9
[M+K]+ 669.14010 235.5
[M-H]- 629.16966 230.5
[M+Na-2H]- 651.15161 250.7
[M]+ 630.17639 235.0
[M]- 630.17749 235.0
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.