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 202.2
[M+Na]+ 469.21966 208.9
[M-H]- 445.22316 205.8
[M+NH4]+ 464.26426 223.7
[M+K]+ 485.19360 205.7
[M+H-H2O]+ 429.22770 203.2
[M+HCOO]- 491.22864 209.9
[M+CH3COO]- 505.24429 227.9
[M+Na-2H]- 467.20511 199.6
[M]+ 446.22989 205.8
[M]- 446.23099 205.8
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.