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 203.4
[M+Na]+ 469.21966 210.1
[M-H]- 445.22316 206.3
[M+NH4]+ 464.26426 223.0
[M+K]+ 485.19360 206.6
[M+H-H2O]+ 429.22770 200.1
[M+HCOO]- 491.22864 206.0
[M+CH3COO]- 505.24429 210.7
[M+Na-2H]- 467.20511 204.4
[M]+ 446.22989 203.9
[M]- 446.23099 203.9
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.