CID 503320

Chembl3143187

Structural Information

Molecular Formula
C30H44N4O18S
SMILES
CC(C)O[C@@H]1[C@H](O[C@H]([C@@H]1OC(C)C)N2C=CC(=O)NC2=O)COS(=O)(=O)NC(=O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C
InChI
InChI=1S/C30H44N4O18S/c1-13(2)46-24-20(50-27(26(24)47-14(3)4)34-10-9-21(39)32-29(34)40)12-45-53(42,43)33-30(41)52-28-22(31-15(5)35)25(49-18(8)38)23(48-17(7)37)19(51-28)11-44-16(6)36/h9-10,13-14,19-20,22-28H,11-12H2,1-8H3,(H,31,35)(H,33,41)(H,32,39,40)/t19-,20-,22-,23-,24-,25-,26-,27-,28-/m1/s1
InChIKey
KPCNPXWNYPQKFP-RNVXOSBASA-N
Compound name
[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-di(propan-2-yloxy)oxolan-2-yl]methoxysulfonylcarbamoyloxy]oxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

780.2371 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 781.24438 251.9
[M+Na]+ 803.22632 251.9
[M-H]- 779.22982 252.3
[M+NH4]+ 798.27092 253.0
[M+K]+ 819.20026 244.2
[M+H-H2O]+ 763.23436 238.9
[M+HCOO]- 825.23530 254.3
[M+CH3COO]- 839.25095 295.1
[M+Na-2H]- 801.21177 272.1
[M]+ 780.23655 268.8
[M]- 780.23765 268.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.