CID 14010691

(1s,7r,7as)-1-[(2r)-1-carboxypropan-2-yl]-5-[[(1s,4s)-3,3-dimethyl-2-oxo-7-oxabicyclo[2.2.1]heptan-1-yl]methyl]-7-hydroxy-1,7a-dimethyl-6,7-dihydro-2h-indene-4-carboxylic acid

Structural Information

Molecular Formula
C25H34O7
SMILES
C[C@H](CC(=O)O)[C@@]1(CC=C2[C@]1([C@@H](CC(=C2C(=O)O)C[C@]34CC[C@H](O3)C(C4=O)(C)C)O)C)C
InChI
InChI=1S/C25H34O7/c1-13(10-18(27)28)23(4)8-6-15-19(20(29)30)14(11-16(26)24(15,23)5)12-25-9-7-17(32-25)22(2,3)21(25)31/h6,13,16-17,26H,7-12H2,1-5H3,(H,27,28)(H,29,30)/t13-,16-,17+,23+,24+,25+/m1/s1
InChIKey
XOLYVYHBERHQBZ-FMNVCWJRSA-N
Compound name
(1S,7R,7aS)-1-[(2R)-1-carboxypropan-2-yl]-5-[[(1S,4S)-3,3-dimethyl-2-oxo-7-oxabicyclo[2.2.1]heptan-1-yl]methyl]-7-hydroxy-1,7a-dimethyl-6,7-dihydro-2H-indene-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

446.23044 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.23772 197.6
[M+Na]+ 469.21966 200.8
[M+NH4]+ 464.26426 206.8
[M+K]+ 485.19360 197.8
[M-H]- 445.22316 195.9
[M+Na-2H]- 467.20511 197.7
[M]+ 446.22989 197.6
[M]- 446.23099 197.6
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

No patent data available for this compound.