CID 73774610

1450824-22-2

Structural Information

Molecular Formula
C28H30F2N6O8S
SMILES
C1=CC(=CC(=C1)F)C2=CN(N=N2)[C@H]3[C@H]([C@H](O[C@H]([C@@H]3O)S[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)N5C=C(N=N5)C6=CC(=CC=C6)F)O)CO)O
InChI
InChI=1S/C28H30F2N6O8S/c29-15-5-1-3-13(7-15)17-9-35(33-31-17)21-23(39)19(11-37)43-27(25(21)41)45-28-26(42)22(24(40)20(12-38)44-28)36-10-18(32-34-36)14-4-2-6-16(30)8-14/h1-10,19-28,37-42H,11-12H2/t19-,20-,21+,22+,23+,24+,25-,26-,27+,28+/m1/s1
InChIKey
YGIDGBAHDZEYMT-MQFIMZJJSA-N
Compound name
(2S,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-2-[(2S,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

15
References

554
Patents

648.1814 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 649.18868 241.6
[M+Na]+ 671.17062 247.3
[M-H]- 647.17412 246.9
[M+NH4]+ 666.21522 232.0
[M+K]+ 687.14456 241.7
[M+H-H2O]+ 631.17866 231.0
[M+HCOO]- 693.17960 237.6
[M+CH3COO]- 707.19525 243.2
[M+Na-2H]- 669.15607 233.2
[M]+ 648.18085 240.9
[M]- 648.18195 240.9
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.