CID 71597967

(z,6r)-7-(dihydroxy-pentamethyl-oxo-[?]yl)-2,6-dimethyl-7-oxo-hept-2-enoic acid

Structural Information

Molecular Formula
C30H44O6
SMILES
C[C@H](CC/C=C(/C)\C(=O)O)C(=O)C1C[C@]2([C@@H]3CC[C@@H]4[C@@](C3=C[C@]2([C@]1(C)O)O)(CCC(=O)C4(C)C)C)C
InChI
InChI=1S/C30H44O6/c1-17(9-8-10-18(2)25(33)34)24(32)21-15-28(6)19-11-12-22-26(3,4)23(31)13-14-27(22,5)20(19)16-30(28,36)29(21,7)35/h10,16-17,19,21-22,35-36H,8-9,11-15H2,1-7H3,(H,33,34)/b18-10-/t17-,19-,21?,22+,27-,28+,29-,30+/m1/s1
InChIKey
AFMAJKYNAGLXHD-VWLQCLQMSA-N
Compound name
(Z,6R)-7-[(2S,7R,10R,11S,14R,15S)-14,15-dihydroxy-2,6,6,11,14-pentamethyl-5-oxo-13-tetracyclo[8.6.0.02,7.011,15]hexadec-1(16)-enyl]-2,6-dimethyl-7-oxohept-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

500.31378 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 501.32106 218.2
[M+Na]+ 523.30300 223.3
[M-H]- 499.30650 218.3
[M+NH4]+ 518.34760 239.3
[M+K]+ 539.27694 217.9
[M+H-H2O]+ 483.31104 218.1
[M+HCOO]- 545.31198 220.2
[M+CH3COO]- 559.32763 239.9
[M+Na-2H]- 521.28845 213.6
[M]+ 500.31323 217.7
[M]- 500.31433 217.7
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.