CID 49768378

(1r,3as,5ar,6s,8ar,9as)-6-[(1s)-1,5-dimethylhex-4-enyl]-1,6-dihydroxy-1,8a-dimethyl-3-oxo-3a,5a,7,8,9,9a-hexahydro-2h-cyclopenta[f]azulene-4-carbaldehyde

Structural Information

Molecular Formula
C24H36O4
SMILES
C[C@@H](CCC=C(C)C)[C@]1(CC[C@]2([C@H]1C=C([C@@H]3[C@H](C2)[C@](CC3=O)(C)O)C=O)C)O
InChI
InChI=1S/C24H36O4/c1-15(2)7-6-8-16(3)24(28)10-9-22(4)12-18-21(17(14-25)11-20(22)24)19(26)13-23(18,5)27/h7,11,14,16,18,20-21,27-28H,6,8-10,12-13H2,1-5H3/t16-,18-,20+,21+,22+,23+,24-/m0/s1
InChIKey
MMOZHOSCQJDUFM-DVPSSAGOSA-N
Compound name
(1R,3aS,5aR,6S,8aR,9aS)-1,6-dihydroxy-1,8a-dimethyl-6-[(2S)-6-methylhept-5-en-2-yl]-3-oxo-3a,5a,7,8,9,9a-hexahydro-2H-cyclopenta[f]azulene-4-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

388.26135 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.26863 194.1
[M+Na]+ 411.25057 199.0
[M-H]- 387.25407 197.4
[M+NH4]+ 406.29517 214.7
[M+K]+ 427.22451 194.8
[M+H-H2O]+ 371.25861 191.9
[M+HCOO]- 433.25955 204.5
[M+CH3COO]- 447.27520 219.2
[M+Na-2H]- 409.23602 190.1
[M]+ 388.26080 191.0
[M]- 388.26190 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

literature stripe

Patent stripe

No patent data available for this compound.