CID 102155866

Parthenosin

Structural Information

Molecular Formula
C25H26O13
SMILES
CCCCOC(=O)[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O
InChI
InChI=1S/C25H26O13/c1-2-3-6-35-24(34)23-19(32)18(31)20(33)25(38-23)37-22-17(30)16-14(29)8-11(26)9-15(16)36-21(22)10-4-5-12(27)13(28)7-10/h4-5,7-9,18-20,23,25-29,31-33H,2-3,6H2,1H3/t18-,19-,20+,23-,25+/m0/s1
InChIKey
INCAPNMMVMDQPT-PNRYVWDLSA-N
Compound name
butyl (2S,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

534.1373 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 535.14458 221.3
[M+Na]+ 557.12652 225.7
[M-H]- 533.13002 225.1
[M+NH4]+ 552.17112 220.0
[M+K]+ 573.10046 227.8
[M+H-H2O]+ 517.13456 211.1
[M+HCOO]- 579.13550 226.7
[M+CH3COO]- 593.15115 242.1
[M+Na-2H]- 555.11197 245.8
[M]+ 534.13675 226.3
[M]- 534.13785 226.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.