CID 154699506

Ns00117269

Structural Information

Molecular Formula
C23H34O6
SMILES
CC[C@@H](C(=O)O[C@H]1C[C@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@@H]3C[C@H](CC(=O)O3)O)C)O
InChI
InChI=1S/C23H34O6/c1-4-19(25)23(27)29-20-10-13(2)9-15-6-5-14(3)18(22(15)20)8-7-17-11-16(24)12-21(26)28-17/h5-6,9,13-14,16-20,22,24-25H,4,7-8,10-12H2,1-3H3/t13-,14-,16+,17+,18-,19-,20-,22-/m0/s1
InChIKey
BFOCOHWMHIGTLP-PCXYPTFZSA-N
Compound name
[(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-hydroxybutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

406.23553 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.24281 199.0
[M+Na]+ 429.22475 200.9
[M-H]- 405.22825 202.6
[M+NH4]+ 424.26935 207.9
[M+K]+ 445.19869 199.0
[M+H-H2O]+ 389.23279 191.3
[M+HCOO]- 451.23373 206.6
[M+CH3COO]- 465.24938 224.4
[M+Na-2H]- 427.21020 193.7
[M]+ 406.23498 196.7
[M]- 406.23608 196.7
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.