CID 6098436

116509-61-6

Structural Information

Molecular Formula
C27H28N4O9S
SMILES
CC(=O)OC[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)SC2=NN=C(N2C3=CC=CC=C3)C4=CC=NC=C4)OC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C27H28N4O9S/c1-15(32)36-14-21-22(37-16(2)33)23(38-17(3)34)24(39-18(4)35)26(40-21)41-27-30-29-25(19-10-12-28-13-11-19)31(27)20-8-6-5-7-9-20/h5-13,21-24,26H,14H2,1-4H3/t21-,22+,23+,24-,26+/m1/s1
InChIKey
IHRPSRMHGWUVPH-XPICPDFBSA-N
Compound name
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]oxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

584.1577 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 585.16498 231.7
[M+Na]+ 607.14692 234.9
[M-H]- 583.15042 240.0
[M+NH4]+ 602.19152 229.3
[M+K]+ 623.12086 234.3
[M+H-H2O]+ 567.15496 220.6
[M+HCOO]- 629.15590 238.3
[M+CH3COO]- 643.17155 252.3
[M+Na-2H]- 605.13237 224.9
[M]+ 584.15715 240.5
[M]- 584.15825 240.5
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.