CID 171119613

Cladiellasterol a

Structural Information

Molecular Formula
C28H46O4
SMILES
C[C@H](CC[C@H](C)C(C)C)[C@H]1CC[C@H]([C@]1(C)CC=O)C2=C[C@@H]([C@H]3C[C@H](CC[C@@]3(C2=O)C)O)O
InChI
InChI=1S/C28H46O4/c1-17(2)18(3)7-8-19(4)22-9-10-23(27(22,5)13-14-29)21-16-25(31)24-15-20(30)11-12-28(24,6)26(21)32/h14,16-20,22-25,30-31H,7-13,15H2,1-6H3/t18-,19+,20-,22+,23-,24+,25-,27+,28-/m0/s1
InChIKey
WJIRSXNIUPWBFF-JIZBIFJASA-N
Compound name
2-[(1R,2R,5R)-2-[(4S,4aS,6S,8aS)-4,6-dihydroxy-8a-methyl-1-oxo-4,4a,5,6,7,8-hexahydronaphthalen-2-yl]-5-[(2R,5S)-5,6-dimethylheptan-2-yl]-1-methylcyclopentyl]acetaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

446.3396 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.34688 212.3
[M+Na]+ 469.32882 214.0
[M-H]- 445.33232 214.8
[M+NH4]+ 464.37342 227.1
[M+K]+ 485.30276 209.5
[M+H-H2O]+ 429.33686 207.8
[M+HCOO]- 491.33780 218.5
[M+CH3COO]- 505.35345 234.4
[M+Na-2H]- 467.31427 203.0
[M]+ 446.33905 209.2
[M]- 446.34015 209.2
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.