CID 3006554

Chembl320687

Structural Information

Molecular Formula
C33H49N5O13
SMILES
CCCCCCCCCC(=O)O[C@@H]1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)[C@H](C(=O)N)O[C@@H]3[C@H]([C@H](C=C(O3)C(=O)N[C@H]4CCCCNC4=O)O)O)OC
InChI
InChI=1S/C33H49N5O13/c1-3-4-5-6-7-8-9-13-22(41)49-27-24(47-2)25(50-31(27)38-16-14-21(40)37-33(38)46)26(28(34)43)51-32-23(42)19(39)17-20(48-32)30(45)36-18-12-10-11-15-35-29(18)44/h14,16-19,23-27,31-32,39,42H,3-13,15H2,1-2H3,(H2,34,43)(H,35,44)(H,36,45)(H,37,40,46)/t18-,19-,23-,24+,25-,26+,27+,31+,32+/m0/s1
InChIKey
JTFABGFAYIMYQW-TXYKUJSXSA-N
Compound name
[(2R,3R,4R,5S)-5-[(1R)-2-amino-1-[[(2S,3S,4S)-3,4-dihydroxy-6-[[(3S)-2-oxoazepan-3-yl]carbamoyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-oxoethyl]-2-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl] decanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

723.3327 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 724.33998 250.2
[M+Na]+ 746.32192 243.5
[M-H]- 722.32542 241.0
[M+NH4]+ 741.36652 245.7
[M+K]+ 762.29586 231.5
[M+H-H2O]+ 706.32996 230.2
[M+HCOO]- 768.33090 247.2
[M+CH3COO]- 782.34655 280.9
[M+Na-2H]- 744.30737 261.9
[M]+ 723.33215 256.0
[M]- 723.33325 256.0
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