CID 170988464

Ustusal g

Structural Information

Molecular Formula
C21H28O7
SMILES
C[C@]12CCCC([C@@H]1[C@@H](C=C3[C@@]2(C(=O)OC3)O)OC(=O)/C=C/CCC(=O)O)(C)C
InChI
InChI=1S/C21H28O7/c1-19(2)9-6-10-20(3)17(19)14(11-13-12-27-18(25)21(13,20)26)28-16(24)8-5-4-7-15(22)23/h5,8,11,14,17,26H,4,6-7,9-10,12H2,1-3H3,(H,22,23)/b8-5+/t14-,17+,20+,21+/m1/s1
InChIKey
MKLWBFOSJJEDLZ-VOKKDBSISA-N
Compound name
(E)-6-[[(5R,5aS,9aS,9bS)-9b-hydroxy-6,6,9a-trimethyl-1-oxo-3,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl]oxy]-6-oxohex-4-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

392.1835 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.19078 188.8
[M+Na]+ 415.17272 194.6
[M-H]- 391.17622 190.8
[M+NH4]+ 410.21732 207.1
[M+K]+ 431.14666 192.3
[M+H-H2O]+ 375.18076 185.6
[M+HCOO]- 437.18170 198.0
[M+CH3COO]- 451.19735 215.9
[M+Na-2H]- 413.15817 190.1
[M]+ 392.18295 190.1
[M]- 392.18405 190.1
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.