CID 513521

Chembl450579

Structural Information

Molecular Formula
C22H32N4O12
SMILES
CCOCCCNC(=O)C1=C[C@@H]([C@@H]([C@H](O1)O[C@H]([C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)OC)C(=O)N)O)O
InChI
InChI=1S/C22H32N4O12/c1-3-35-8-4-6-24-19(32)11-9-10(27)13(29)21(36-11)38-17(18(23)31)16-15(34-2)14(30)20(37-16)26-7-5-12(28)25-22(26)33/h5,7,9-10,13-17,20-21,27,29-30H,3-4,6,8H2,1-2H3,(H2,23,31)(H,24,32)(H,25,28,33)/t10-,13-,14+,15-,16-,17+,20+,21+/m0/s1
InChIKey
QHIJCHGQEOGJKC-ALFLYZSGSA-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]-N-(3-ethoxypropyl)-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

544.20166 Da
Monoisotopic Mass

-3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 545.20894 226.7
[M+Na]+ 567.19088 227.3
[M-H]- 543.19438 221.2
[M+NH4]+ 562.23548 226.6
[M+K]+ 583.16482 225.5
[M+H-H2O]+ 527.19892 213.2
[M+HCOO]- 589.19986 228.5
[M+CH3COO]- 603.21551 250.4
[M+Na-2H]- 565.17633 243.1
[M]+ 544.20111 236.1
[M]- 544.20221 236.1
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