CID 42608281

12beta-hydroxy-25-nor-16-scalaren-24-al

Structural Information

Molecular Formula
C24H38O2
SMILES
C[C@]12CCCC(C1CC[C@@]3(C2C[C@H]([C@]4(C3CC=C(C4)C=O)C)O)C)(C)C
InChI
InChI=1S/C24H38O2/c1-21(2)10-6-11-22(3)17(21)9-12-23(4)18-8-7-16(15-25)14-24(18,5)20(26)13-19(22)23/h7,15,17-20,26H,6,8-14H2,1-5H3/t17?,18?,19?,20-,22+,23+,24-/m1/s1
InChIKey
YJHVGMSCPWBUDS-KMZUCNCQSA-N
Compound name
(4bR,10aS,12R,12aR)-12-hydroxy-4b,7,7,10a,12a-pentamethyl-1,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydrochrysene-2-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

358.28717 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.29445 189.5
[M+Na]+ 381.27639 195.1
[M-H]- 357.27989 192.2
[M+NH4]+ 376.32099 212.4
[M+K]+ 397.25033 189.3
[M+H-H2O]+ 341.28443 181.6
[M+HCOO]- 403.28537 195.0
[M+CH3COO]- 417.30102 197.1
[M+Na-2H]- 379.26184 191.0
[M]+ 358.28662 182.9
[M]- 358.28772 182.9
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.