CID 3087722

Hidrosmin

Structural Information

Molecular Formula
C30H36O16
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC4=C(C(=C3)OCCO)C(=O)C=C(O4)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O
InChI
InChI=1S/C30H36O16/c1-12-23(34)25(36)27(38)29(43-12)42-11-21-24(35)26(37)28(39)30(46-21)44-14-8-19(41-6-5-31)22-16(33)10-18(45-20(22)9-14)13-3-4-17(40-2)15(32)7-13/h3-4,7-10,12,21,23-32,34-39H,5-6,11H2,1-2H3/t12-,21+,23-,24+,25+,26-,27+,28+,29+,30+/m0/s1
InChIKey
XYFLWVOTXWXNAM-WTNNCJBMSA-N
Compound name
5-(2-hydroxyethoxy)-2-(3-hydroxy-4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

8
References

174
Patents

652.2003 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 653.20758 245.1
[M+Na]+ 675.18952 245.8
[M+NH4]+ 670.23412 245.0
[M+K]+ 691.16346 251.1
[M-H]- 651.19302 238.8
[M+Na-2H]- 673.17497 264.1
[M]+ 652.19975 243.2
[M]- 652.20085 243.2
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