CID 3009770

(2r,3r)-3-(7-aminoheptylsulfanyl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol

Structural Information

Molecular Formula
C19H28F2N4OS
SMILES
C[C@H]([C@](CN1C=NC=N1)(C2=C(C=C(C=C2)F)F)O)SCCCCCCCN
InChI
InChI=1S/C19H28F2N4OS/c1-15(27-10-6-4-2-3-5-9-22)19(26,12-25-14-23-13-24-25)17-8-7-16(20)11-18(17)21/h7-8,11,13-15,26H,2-6,9-10,12,22H2,1H3/t15-,19-/m1/s1
InChIKey
GILNJKDYSDXBEZ-DNVCBOLYSA-N
Compound name
(2R,3R)-3-(7-aminoheptylsulfanyl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

398.1952 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.20248 193.4
[M+Na]+ 421.18442 198.7
[M-H]- 397.18792 191.2
[M+NH4]+ 416.22902 201.8
[M+K]+ 437.15836 191.9
[M+H-H2O]+ 381.19246 182.4
[M+HCOO]- 443.19340 202.5
[M+CH3COO]- 457.20905 220.9
[M+Na-2H]- 419.16987 190.2
[M]+ 398.19465 194.3
[M]- 398.19575 194.3
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

No patent data available for this compound.