CID 6474115

(2r)-4-[(1s,3e)-3-[[(1s,2r,4as,6r,8s,8ar)-6,8-dimethyl-2-[(e)-1-methylprop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-hydroxy-methylene]-2,4-dioxo-cyclopentyl]-2-hydroxy-2-methyl-butanoic acid

Structural Information

Molecular Formula
C27H38O6
SMILES
C/C=C(\C)/[C@@H]1C=C[C@@H]2C[C@@H](C[C@@H]([C@H]2[C@@H]1C(=O)C3=C([C@H](CC3=O)CC[C@](C)(C(=O)O)O)O)C)C
InChI
InChI=1S/C27H38O6/c1-6-15(3)19-8-7-17-12-14(2)11-16(4)21(17)22(19)25(30)23-20(28)13-18(24(23)29)9-10-27(5,33)26(31)32/h6-8,14,16-19,21-22,29,33H,9-13H2,1-5H3,(H,31,32)/b15-6+/t14-,16+,17-,18+,19+,21-,22-,27-/m1/s1
InChIKey
KGIJZIARULLFLR-TWKLTBTCSA-N
Compound name
(2R)-4-[(1S)-3-[(1S,2R,4aS,6R,8S,8aR)-2-[(E)-but-2-en-2-yl]-6,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-2-hydroxy-4-oxocyclopent-2-en-1-yl]-2-hydroxy-2-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

458.26685 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.27413 210.6
[M+Na]+ 481.25607 212.4
[M-H]- 457.25957 212.6
[M+NH4]+ 476.30067 220.1
[M+K]+ 497.23001 208.2
[M+H-H2O]+ 441.26411 205.9
[M+HCOO]- 503.26505 216.3
[M+CH3COO]- 517.28070 234.4
[M+Na-2H]- 479.24152 201.1
[M]+ 458.26630 207.5
[M]- 458.26740 207.5
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.