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 239.2
[M+Na]+ 653.16616 236.0
[M-H]- 629.16966 236.3
[M+NH4]+ 648.21076 238.4
[M+K]+ 669.14010 234.0
[M+H-H2O]+ 613.17420 221.2
[M+HCOO]- 675.17514 239.8
[M+CH3COO]- 689.19079 243.5
[M+Na-2H]- 651.15161 256.3
[M]+ 630.17639 253.5
[M]- 630.17749 253.5
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.