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
2
Annotation Hits

14
References

131
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 254.1
[M+Na]+ 671.17062 263.3
[M+NH4]+ 666.21522 252.9
[M+K]+ 687.14456 263.6
[M-H]- 647.17412 257.5
[M+Na-2H]- 669.15607 253.8
[M]+ 648.18085 256.1
[M]- 648.18195 256.1
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