CID 102515003

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

Structural Information

Molecular Formula
C30H50O2
SMILES
C/C=C(/CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H]([C@H]4CO)O)C)C)\C(C)C
InChI
InChI=1S/C30H50O2/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/h7,10,19-20,23-28,31-32H,8-9,11-18H2,1-6H3/b21-7-/t20-,23+,24-,25+,26+,27+,28+,29-,30+/m1/s1
InChIKey
NUAGPLGAOGOSCQ-BBJFWFDQSA-N
Compound name
(3S,4R,5S,9R,10S,13R,14R,17R)-4-(hydroxymethyl)-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]phenanthren-3-ol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

442.38107 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.38835 219.1
[M+Na]+ 465.37029 219.2
[M-H]- 441.37379 218.8
[M+NH4]+ 460.41489 235.7
[M+K]+ 481.34423 212.2
[M+H-H2O]+ 425.37833 213.3
[M+HCOO]- 487.37927 220.0
[M+CH3COO]- 501.39492 234.7
[M+Na-2H]- 463.35574 210.1
[M]+ 442.38052 211.8
[M]- 442.38162 211.8
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.