CID 5276952

850878-47-6

Structural Information

Molecular Formula
C25H40O6
SMILES
C[C@H]([C@@H]1CC[C@]2([C@]1(CC[C@@H]3[C@H]2CC[C@@H]([C@@]4(C3)CCC(=O)O4)[C@@](C)(CO)O)C)C)C(=O)O
InChI
InChI=1S/C25H40O6/c1-15(21(28)29)17-8-11-23(3)18-5-6-19(24(4,30)14-26)25(12-9-20(27)31-25)13-16(18)7-10-22(17,23)2/h15-19,26,30H,5-14H2,1-4H3,(H,28,29)/t15-,16+,17+,18-,19-,22+,23-,24-,25+/m1/s1
InChIKey
GFRDTMTUJTYIJJ-JBPSZHEDSA-N
Compound name
(2R)-2-[(3S,3aS,5aS,7S,8R,10aR,10bR)-8-[(2S)-1,2-dihydroxypropan-2-yl]-3a,10b-dimethyl-5'-oxospiro[2,3,4,5,5a,6,8,9,10,10a-decahydro-1H-cyclohepta[e]indene-7,2'-oxolane]-3-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

436.2825 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.28978 205.3
[M+Na]+ 459.27172 206.5
[M-H]- 435.27522 208.4
[M+NH4]+ 454.31632 221.6
[M+K]+ 475.24566 204.7
[M+H-H2O]+ 419.27976 203.2
[M+HCOO]- 481.28070 207.3
[M+CH3COO]- 495.29635 223.2
[M+Na-2H]- 457.25717 202.5
[M]+ 436.28195 197.4
[M]- 436.28305 197.4
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.