CID 16086565

3'-o-beta-d-glucopyranosylcalactin

Structural Information

Molecular Formula
C35H50O14
SMILES
C[C@@H]1C[C@H]([C@]2([C@@H](O1)O[C@@H]3C[C@@H]4CC[C@@H]5[C@@H]([C@]4(C[C@H]3O2)C=O)CC[C@]6([C@@]5(CC[C@@H]6C7=CC(=O)OC7)O)C)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O
InChI
InChI=1S/C35H50O14/c1-16-9-25(48-30-29(41)28(40)27(39)24(13-36)46-30)35(43)31(45-16)47-22-11-18-3-4-21-20(33(18,15-37)12-23(22)49-35)5-7-32(2)19(6-8-34(21,32)42)17-10-26(38)44-14-17/h10,15-16,18-25,27-31,36,39-43H,3-9,11-14H2,1-2H3/t16-,18+,19-,20+,21-,22-,23-,24-,25-,27-,28+,29-,30+,31+,32-,33-,34+,35+/m1/s1
InChIKey
QHTLPWXBPOENQB-GVVIVVNYSA-N
Compound name
(1S,3R,5S,7R,9R,10S,12R,14R,15S,18R,19R,22S,23R)-10,22-dihydroxy-7,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosane-14-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

4
Patents

694.32007 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 695.32735 260.1
[M+Na]+ 717.30929 258.7
[M-H]- 693.31279 254.6
[M+NH4]+ 712.35389 259.7
[M+K]+ 733.28323 265.1
[M+H-H2O]+ 677.31733 256.9
[M+HCOO]- 739.31827 261.2
[M+CH3COO]- 753.33392 264.6
[M+Na-2H]- 715.29474 275.6
[M]+ 694.31952 259.7
[M]- 694.32062 259.7
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