CID 513532

Chembl430672

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=C3)OC)O)O)N4C=CC(=O)NC4=O)O
InChI
InChI=1S/C26H32N4O12/c1-38-13-5-3-4-12(10-13)6-8-28-23(36)15-11-14(31)17(33)25(40-15)42-21(22(27)35)20-19(39-2)18(34)24(41-20)30-9-7-16(32)29-26(30)37/h3-5,7,9-11,14,17-21,24-25,31,33-34H,6,8H2,1-2H3,(H2,27,35)(H,28,36)(H,29,32,37)/t14-,17-,18+,19-,20-,21+,24+,25+/m0/s1
InChIKey
YXJQGBSKAQYCFQ-QNFDJTDDSA-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-(3-methoxyphenyl)ethyl]-3,4-dihydro-2H-pyran-6-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
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

No patent data available for this compound.