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 217.4
[M+Na]+ 463.35464 218.1
[M-H]- 439.35814 218.4
[M+NH4]+ 458.39924 234.6
[M+K]+ 479.32858 211.2
[M+H-H2O]+ 423.36268 211.2
[M+HCOO]- 485.36362 220.0
[M+CH3COO]- 499.37927 236.3
[M+Na-2H]- 461.34009 208.7
[M]+ 440.36487 211.0
[M]- 440.36597 211.0
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.