CID 9547692

Tei-9647

Structural Information

Molecular Formula
C27H38O4
SMILES
C[C@H](C[C@H]1CC(=C)C(=O)O1)[C@H]2CC[C@@H]\3[C@@]2(CCC/C3=C\C=C/4\C[C@H](C[C@@H](C4=C)O)O)C
InChI
InChI=1S/C27H38O4/c1-16(12-22-13-17(2)26(30)31-22)23-9-10-24-19(6-5-11-27(23,24)4)7-8-20-14-21(28)15-25(29)18(20)3/h7-8,16,21-25,28-29H,2-3,5-6,9-15H2,1,4H3/b19-7+,20-8-/t16-,21-,22+,23-,24+,25+,27-/m1/s1
InChIKey
SAODSJHDCZTVAT-CZADFQNYSA-N
Compound name
(5S)-5-[(2R)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methylideneoxolan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

26
References

126
Patents

426.277 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.28428 208.9
[M+Na]+ 449.26622 210.7
[M-H]- 425.26972 215.3
[M+NH4]+ 444.31082 222.6
[M+K]+ 465.24016 204.0
[M+H-H2O]+ 409.27426 204.4
[M+HCOO]- 471.27520 214.9
[M+CH3COO]- 485.29085 226.0
[M+Na-2H]- 447.25167 197.6
[M]+ 426.27645 199.0
[M]- 426.27755 199.0
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

patents stripe