CID 5495616

A-500359 a

Structural Information

Molecular Formula
C24H33N5O12
SMILES
C[C@@H]1CCC[C@@H](C(=O)N1)NC(=O)C2=C[C@@H]([C@@H]([C@H](O2)O[C@H]([C@@H]3[C@H]([C@H]([C@@H](O3)N4C=CC(=O)NC4=O)O)OC)C(=O)N)O)O
InChI
InChI=1S/C24H33N5O12/c1-9-4-3-5-10(20(35)26-9)27-21(36)12-8-11(30)14(32)23(39-12)41-18(19(25)34)17-16(38-2)15(33)22(40-17)29-7-6-13(31)28-24(29)37/h6-11,14-18,22-23,30,32-33H,3-5H2,1-2H3,(H2,25,34)(H,26,35)(H,27,36)(H,28,31,37)/t9-,10+,11+,14+,15-,16+,17+,18-,22-,23-/m1/s1
InChIKey
RVEJXOKUHHMFKS-BPJITGRLSA-N
Compound name
(2S,3S,4S)-2-[(1R)-2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxoethoxy]-3,4-dihydroxy-N-[(3S,7R)-7-methyl-2-oxoazepan-3-yl]-3,4-dihydro-2H-pyran-6-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

2
Patents

583.2126 Da
Monoisotopic Mass

-3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 584.21988 224.4
[M+Na]+ 606.20182 218.3
[M-H]- 582.20532 214.2
[M+NH4]+ 601.24642 220.1
[M+K]+ 622.17576 208.0
[M+H-H2O]+ 566.20986 205.6
[M+HCOO]- 628.21080 222.1
[M+CH3COO]- 642.22645 226.2
[M+Na-2H]- 604.18727 235.5
[M]+ 583.21205 229.0
[M]- 583.21315 229.0
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

patents stripe