CID 484425

Ybeyttfrlvmpki-laubaehrsa-n

Structural Information

Molecular Formula
C21H30O2
SMILES
CC(C)C1=C(C(=CC2=C1CC[C@@H]3[C@@]2(CCCC3(C)C)C)C=O)O
InChI
InChI=1S/C21H30O2/c1-13(2)18-15-7-8-17-20(3,4)9-6-10-21(17,5)16(15)11-14(12-22)19(18)23/h11-13,17,23H,6-10H2,1-5H3/t17-,21+/m0/s1
InChIKey
YBEYTTFRLVMPKI-LAUBAEHRSA-N
Compound name
(4bS,8aS)-2-hydroxy-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

314.22458 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.23186 176.3
[M+Na]+ 337.21380 183.3
[M-H]- 313.21730 179.7
[M+NH4]+ 332.25840 196.9
[M+K]+ 353.18774 178.6
[M+H-H2O]+ 297.22184 170.3
[M+HCOO]- 359.22278 188.3
[M+CH3COO]- 373.23843 210.7
[M+Na-2H]- 335.19925 177.6
[M]+ 314.22403 174.4
[M]- 314.22513 174.4
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.