CID 131751542

Lippioside ii

Structural Information

Molecular Formula
C25H30O14
SMILES
CC1(C(CC2C1C(OC=C2C(=O)O)OC3C(C(C(C(O3)COC(=O)/C=C/C4=CC(=C(C=C4)O)O)O)O)O)O)O
InChI
InChI=1S/C25H30O14/c1-25(35)16(28)7-11-12(22(33)34)8-37-23(18(11)25)39-24-21(32)20(31)19(30)15(38-24)9-36-17(29)5-3-10-2-4-13(26)14(27)6-10/h2-6,8,11,15-16,18-21,23-24,26-28,30-32,35H,7,9H2,1H3,(H,33,34)/b5-3+
InChIKey
YHZBVXGYEGLXCQ-HWKANZROSA-N
Compound name
1-[6-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6,7-dihydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

554.1636 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 555.17088 220.9
[M+Na]+ 577.15282 223.3
[M-H]- 553.15632 217.9
[M+NH4]+ 572.19742 221.9
[M+K]+ 593.12676 222.1
[M+H-H2O]+ 537.16086 210.0
[M+HCOO]- 599.16180 224.1
[M+CH3COO]- 613.17745 242.1
[M+Na-2H]- 575.13827 240.1
[M]+ 554.16305 226.5
[M]- 554.16415 226.5
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