CID 513555

Chembl329319

Structural Information

Molecular Formula
C22H26N4O11S
SMILES
CO[C@H]1[C@H]([C@@H](O[C@@H]1[C@H](C(=O)N)O[C@@H]2[C@H]([C@H](C=C(O2)C(=O)NCC3=CC=CS3)O)O)N4C=CC(=O)NC4=O)O
InChI
InChI=1S/C22H26N4O11S/c1-34-15-14(30)20(26-5-4-12(28)25-22(26)33)36-16(15)17(18(23)31)37-21-13(29)10(27)7-11(35-21)19(32)24-8-9-3-2-6-38-9/h2-7,10,13-17,20-21,27,29-30H,8H2,1H3,(H2,23,31)(H,24,32)(H,25,28,33)/t10-,13-,14+,15-,16-,17+,20+,21+/m0/s1
InChIKey
OZJXTOUYAOBMDK-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]-3,4-dihydroxy-N-(thiophen-2-ylmethyl)-3,4-dihydro-2H-pyran-6-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

554.1319 Da
Monoisotopic Mass

-3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 555.13918 228.4
[M+Na]+ 577.12112 232.6
[M-H]- 553.12462 225.8
[M+NH4]+ 572.16572 230.5
[M+K]+ 593.09506 233.4
[M+H-H2O]+ 537.12916 214.8
[M+HCOO]- 599.13010 232.2
[M+CH3COO]- 613.14575 247.2
[M+Na-2H]- 575.10657 241.5
[M]+ 554.13135 246.1
[M]- 554.13245 246.1
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