CID 91810531

Acarviosine-glucose

Structural Information

Molecular Formula
C19H33NO13
SMILES
C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@H]([C@@H](CO)O)[C@@H]([C@H](C=O)O)O)O)O)N[C@H]2C=C([C@H]([C@@H]([C@H]2O)O)O)CO
InChI
InChI=1S/C19H33NO13/c1-6-11(20-8-2-7(3-21)12(26)16(30)13(8)27)15(29)17(31)19(32-6)33-18(10(25)5-23)14(28)9(24)4-22/h2,4,6,8-21,23-31H,3,5H2,1H3/t6-,8+,9+,10-,11-,12-,13+,14-,15+,16+,17-,18-,19-/m1/s1
InChIKey
UMFZJPRJFORIIJ-BGDITRTQSA-N
Compound name
(2R,3R,4R,5R)-4-[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexanal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

27
Patents

483.1952 Da
Monoisotopic Mass

-6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 484.20248 207.4
[M+Na]+ 506.18442 207.9
[M-H]- 482.18792 202.8
[M+NH4]+ 501.22902 207.5
[M+K]+ 522.15836 205.9
[M+H-H2O]+ 466.19246 194.5
[M+HCOO]- 528.19340 210.0
[M+CH3COO]- 542.20905 231.1
[M+Na-2H]- 504.16987 232.9
[M]+ 483.19465 213.9
[M]- 483.19575 213.9
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