CID 50986208

4alpha-formyl-stigmasta-7,24(241)-dien-3beta-ol

Structural Information

Molecular Formula
C30H48O2
SMILES
C/C=C(/CC[C@@H](C)C1CCC2[C@@]1(CCC3C2=CCC4[C@@]3(CC[C@@H]([C@H]4C=O)O)C)C)\C(C)C
InChI
InChI=1S/C30H48O2/c1-7-21(19(2)3)9-8-20(4)24-12-13-25-22-10-11-26-23(18-31)28(32)15-17-30(26,6)27(22)14-16-29(24,25)5/h7,10,18-20,23-28,32H,8-9,11-17H2,1-6H3/b21-7-/t20-,23+,24?,25?,26?,27?,28+,29-,30+/m1/s1
InChIKey
YTPAERFJSRKUSQ-UHNXXBSUSA-N
Compound name
(3S,4S,10S,13R)-3-hydroxy-10,13-dimethyl-17-[(Z,2R)-5-propan-2-ylhept-5-en-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-4-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

440.36542 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.37270 216.6
[M+Na]+ 463.35464 222.8
[M+NH4]+ 458.39924 226.9
[M+K]+ 479.32858 213.4
[M-H]- 439.35814 217.8
[M+Na-2H]- 461.34009 215.2
[M]+ 440.36487 217.9
[M]- 440.36597 217.9
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.