CID 13964061

Ikarisoside f

Structural Information

Molecular Formula
C31H36O14
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=C(C(=CC(=C3C2=O)O)O)CC=C(C)C)C4=CC=C(C=C4)O)O[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O)O)O
InChI
InChI=1S/C31H36O14/c1-12(2)4-9-16-17(33)10-18(34)20-23(38)28(26(43-27(16)20)14-5-7-15(32)8-6-14)44-31-29(24(39)21(36)13(3)42-31)45-30-25(40)22(37)19(35)11-41-30/h4-8,10,13,19,21-22,24-25,29-37,39-40H,9,11H2,1-3H3/t13-,19+,21-,22-,24+,25+,29+,30-,31-/m0/s1
InChIKey
ASPIQZXMZNLGRL-NPFMWIEOSA-N
Compound name
3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

632.2105 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 633.21778 243.6
[M+Na]+ 655.19972 247.7
[M-H]- 631.20322 240.3
[M+NH4]+ 650.24432 245.4
[M+K]+ 671.17366 242.3
[M+H-H2O]+ 615.20776 235.4
[M+HCOO]- 677.20870 247.2
[M+CH3COO]- 691.22435 251.0
[M+Na-2H]- 653.18517 267.9
[M]+ 632.20995 256.4
[M]- 632.21105 256.4
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