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
2
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]+ 407.242806 199.0
[M+Na]+ 429.224748 200.9
[M-H]- 405.228254 202.6
[M+NH4]+ 424.269353 207.9
[M+K]+ 445.198688 199.0
[M+H-H2O]+ 389.232790 191.3
[M+HCOO]- 451.233731 206.6
[M+CH3COO]- 465.249381 224.4
[M+Na-2H]- 427.210196 193.7
[M]+ 406.23498142 196.7
[M]- 406.23607858 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.