CID 174828

Antibiotic sf 2140

Structural Information

Molecular Formula
C18H20N2O6
SMILES
COC1=CC=CC2=C1C(=CN2[C@@H]3[C@H]([C@H](C[C@H](O3)C(=O)OC)O)O)CC#N
InChI
InChI=1S/C18H20N2O6/c1-24-13-5-3-4-11-15(13)10(6-7-19)9-20(11)17-16(22)12(21)8-14(26-17)18(23)25-2/h3-5,9,12,14,16-17,21-22H,6,8H2,1-2H3/t12-,14-,16-,17-/m0/s1
InChIKey
HTFYSSZLIDVAIP-CSFVBSKPSA-N
Compound name
methyl (2S,4S,5S,6S)-6-[3-(cyanomethyl)-4-methoxyindol-1-yl]-4,5-dihydroxyoxane-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

360.13214 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.13942 181.2
[M+Na]+ 383.12136 191.6
[M+NH4]+ 378.16596 182.8
[M+K]+ 399.09530 186.1
[M-H]- 359.12486 175.6
[M+Na-2H]- 381.10681 180.3
[M]+ 360.13159 180.0
[M]- 360.13269 180.0
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