CID 451524

Castanospermine, 6-o-(3-methylbenzoyl)-

Structural Information

Molecular Formula
C16H21NO5
SMILES
CC1=CC(=CC=C1)C(=O)O[C@H]2CN3CC[C@@H]([C@@H]3[C@H]([C@@H]2O)O)O
InChI
InChI=1S/C16H21NO5/c1-9-3-2-4-10(7-9)16(21)22-12-8-17-6-5-11(18)13(17)15(20)14(12)19/h2-4,7,11-15,18-20H,5-6,8H2,1H3/t11-,12-,13+,14+,15+/m0/s1
InChIKey
RYYFYLNAGNVQNG-VQJWOFKYSA-N
Compound name
[(1S,6S,7S,8R,8aR)-1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl] 3-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

307.14197 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.14925 170.4
[M+Na]+ 330.13119 175.9
[M-H]- 306.13469 172.5
[M+NH4]+ 325.17579 184.7
[M+K]+ 346.10513 172.3
[M+H-H2O]+ 290.13923 163.9
[M+HCOO]- 352.14017 183.0
[M+CH3COO]- 366.15582 198.6
[M+Na-2H]- 328.11664 168.4
[M]+ 307.14142 166.9
[M]- 307.14252 166.9
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