CID 513534

Chembl97275

Structural Information

Molecular Formula
C27H34N4O13
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(=C(C=C3)OC)OC)O)O)N4C=CC(=O)NC4=O)O
InChI
InChI=1S/C27H34N4O13/c1-39-14-5-4-12(10-15(14)40-2)6-8-29-24(37)16-11-13(32)18(34)26(42-16)44-22(23(28)36)21-20(41-3)19(35)25(43-21)31-9-7-17(33)30-27(31)38/h4-5,7,9-11,13,18-22,25-26,32,34-35H,6,8H2,1-3H3,(H2,28,36)(H,29,37)(H,30,33,38)/t13-,18-,19+,20-,21-,22+,25+,26+/m0/s1
InChIKey
QYLGUXRTVGQUJV-XROQQFDASA-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-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

622.2122 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 623.21948 241.3
[M+Na]+ 645.20142 243.6
[M-H]- 621.20492 237.5
[M+NH4]+ 640.24602 242.1
[M+K]+ 661.17536 239.9
[M+H-H2O]+ 605.20946 227.2
[M+HCOO]- 667.21040 243.7
[M+CH3COO]- 681.22605 267.2
[M+Na-2H]- 643.18687 258.7
[M]+ 622.21165 255.6
[M]- 622.21275 255.6
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