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]+ 441.372696 217.4
[M+Na]+ 463.354638 218.1
[M-H]- 439.358144 218.4
[M+NH4]+ 458.399243 234.6
[M+K]+ 479.328578 211.2
[M+H-H2O]+ 423.362680 211.2
[M+HCOO]- 485.363621 220.0
[M+CH3COO]- 499.379271 236.3
[M+Na-2H]- 461.340086 208.7
[M]+ 440.36487142 211.0
[M]- 440.36596858 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.