CID 155543718

Chembl4525797

Structural Information

Molecular Formula
C25H34O7
SMILES
CCCC1(O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@@]5([C@H]4[C@H](C[C@@]3([C@@]2(O1)C(=O)CO)C)O)C)O
InChI
InChI=1S/C25H34O7/c1-4-8-24(30)31-20-11-17-16-6-5-14-10-15(27)7-9-22(14,2)21(16)18(28)12-23(17,3)25(20,32-24)19(29)13-26/h7,9-10,16-18,20-21,26,28,30H,4-6,8,11-13H2,1-3H3/t16-,17-,18-,20+,21+,22-,23-,24?,25+/m0/s1
InChIKey
HDGUJHRQHWTOIY-TUISPTSDSA-N
Compound name
(1S,2S,4R,8S,9S,11S,12S,13R)-6,11-dihydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

446.23044 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.23772 202.2
[M+Na]+ 469.21966 207.5
[M+NH4]+ 464.26426 213.2
[M+K]+ 485.19360 200.5
[M-H]- 445.22316 203.3
[M+Na-2H]- 467.20511 201.3
[M]+ 446.22989 203.5
[M]- 446.23099 203.5
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

No patent data available for this compound.