CID 49768377

(1r,3's,3as,5'r,5ar,6s,8ar,9as)-1-hydroxy-1,3',8a-trimethyl-5'-(2-methylprop-1-enyl)-3-oxo-spiro[3a,5a,7,8,9,9a-hexahydro-2h-cyclopenta[f]azulene-6,2'-tetrahydrofuran]-4-carbaldehyde

Structural Information

Molecular Formula
C24H34O4
SMILES
C[C@H]1C[C@@H](O[C@@]12CC[C@]3([C@H]2C=C([C@@H]4[C@H](C3)[C@](CC4=O)(C)O)C=O)C)C=C(C)C
InChI
InChI=1S/C24H34O4/c1-14(2)8-17-9-15(3)24(28-17)7-6-22(4)11-18-21(16(13-25)10-20(22)24)19(26)12-23(18,5)27/h8,10,13,15,17-18,20-21,27H,6-7,9,11-12H2,1-5H3/t15-,17-,18-,20+,21+,22+,23+,24-/m0/s1
InChIKey
QLDBXXRAPBSUSG-IENSUKSUSA-N
Compound name
(1R,3'S,3aS,5'R,5aR,6S,8aR,9aS)-1-hydroxy-1,3',8a-trimethyl-5'-(2-methylprop-1-enyl)-3-oxospiro[3a,5a,7,8,9,9a-hexahydro-2H-cyclopenta[f]azulene-6,2'-oxolane]-4-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

386.2457 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.25298 194.6
[M+Na]+ 409.23492 201.0
[M-H]- 385.23842 202.3
[M+NH4]+ 404.27952 216.6
[M+K]+ 425.20886 196.0
[M+H-H2O]+ 369.24296 192.7
[M+HCOO]- 431.24390 205.7
[M+CH3COO]- 445.25955 219.5
[M+Na-2H]- 407.22037 189.9
[M]+ 386.24515 191.0
[M]- 386.24625 191.0
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.