CID 11464207

5-(2-(diethylamino)acetamido)-3-methyl-isothiazole

Structural Information

Molecular Formula
C21H21O9
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC3=C(C=C(C=C3[O+]=C2C4=CC=C(C=C4)O)O)O)O)O)O
InChI
InChI=1S/C21H20O9/c1-9-17(25)18(26)19(27)21(28-9)30-16-8-13-14(24)6-12(23)7-15(13)29-20(16)10-2-4-11(22)5-3-10/h2-9,17-19,21,25-27H,1H3,(H2-,22,23,24)/p+1/t9-,17-,18+,19+,21-/m0/s1
InChIKey
RFOBAKWGJRIIMU-DLQXMICZSA-O
Compound name
(2S,3R,4R,5R,6S)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)chromenylium-3-yl]oxy-6-methyloxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

417.11856 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.12584 199.7
[M+Na]+ 440.10778 205.9
[M-H]- 416.11128 205.3
[M+NH4]+ 435.15238 203.9
[M+K]+ 456.08172 199.2
[M+H-H2O]+ 400.11582 193.2
[M+HCOO]- 462.11676 208.0
[M+CH3COO]- 476.13241 210.8
[M+Na-2H]- 438.09323 202.4
[M]+ 417.11801 199.3
[M]- 417.11911 199.3
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.