CID 513531

Chembl318556

Structural Information

Molecular Formula
C26H32N4O12
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)NCCC3=CC=CC=C3OC)O)O)N4C=CC(=O)NC4=O)O
InChI
InChI=1S/C26H32N4O12/c1-38-14-6-4-3-5-12(14)7-9-28-23(36)15-11-13(31)17(33)25(40-15)42-21(22(27)35)20-19(39-2)18(34)24(41-20)30-10-8-16(32)29-26(30)37/h3-6,8,10-11,13,17-21,24-25,31,33-34H,7,9H2,1-2H3,(H2,27,35)(H,28,36)(H,29,32,37)/t13-,17-,18+,19-,20-,21+,24+,25+/m0/s1
InChIKey
OZMXSUJUBUXVJD-NLQQCSGASA-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-[2-(2-methoxyphenyl)ethyl]-3,4-dihydro-2H-pyran-6-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

592.20166 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 593.20894 236.0
[M+Na]+ 615.19088 238.4
[M-H]- 591.19438 232.0
[M+NH4]+ 610.23548 236.9
[M+K]+ 631.16482 235.2
[M+H-H2O]+ 575.19892 221.5
[M+HCOO]- 637.19986 238.6
[M+CH3COO]- 651.21551 260.2
[M+Na-2H]- 613.17633 253.1
[M]+ 592.20111 250.8
[M]- 592.20221 250.8
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