CID 5492234

Lanceolarin

Structural Information

Molecular Formula
C27H30O14
SMILES
COC1=CC=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@](CO5)(CO)O)O)O)O)O
InChI
InChI=1S/C27H30O14/c1-36-13-4-2-12(3-5-13)15-8-37-17-7-14(6-16(29)19(17)20(15)30)40-25-23(33)22(32)21(31)18(41-25)9-38-26-24(34)27(35,10-28)11-39-26/h2-8,18,21-26,28-29,31-35H,9-11H2,1H3/t18-,21-,22+,23-,24+,25-,26-,27-/m1/s1
InChIKey
VGKGODYADVWBQB-NRIIMPDMSA-N
Compound name
7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-3-(4-methoxyphenyl)chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

29
Patents

578.1636 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 579.17088 232.3
[M+Na]+ 601.15282 236.7
[M-H]- 577.15632 229.3
[M+NH4]+ 596.19742 234.1
[M+K]+ 617.12676 235.0
[M+H-H2O]+ 561.16086 223.3
[M+HCOO]- 623.16180 236.0
[M+CH3COO]- 637.17745 247.8
[M+Na-2H]- 599.13827 250.7
[M]+ 578.16305 240.6
[M]- 578.16415 240.6
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